Molecule NameFormulaPage
1
1,1-dimethylpentaneCH3CH2CH2CH(CH3)3 
1-2-3 superconductorYBa2Cu3O4931
2
2,2-dimethylpropaneC5H12389, 991
2-methylbutaneC5H13991
2-methylpropaneC4H10989
2-propanolCH3CH(OH)CH31008
acetaminophenHOC6H4NHC(O)CH3290, 1014
acetateCH3CO2-61
acetic acidHC2H3O268
acetoneCH3COCH31011
acetyleneC2H2276, 319, 987
adenine-thymine pair 1058
adrenalineC9H13NO353
alanineCH3CH(NH2)CO2H68
alleneC3H4278
ammoniaNH351, 263, 351, 383, 389, 472, 549, 605, 613, 615, 648, 835
ammoniumNH4+61, 613, 615
anisoleC7H8O261
antimony pentachloride anion[SbCl5]2-268
aspartameC14H18N2O5295
aspirinC9H8O3295, 1013
ATPATP404, 1033
B
benzeneC6H6292, 388, 448, 1005
benzocaineC9H11NO21013
boraneBH3250
borazineB3N3H6294
boron trifluorideBF3648
boron trifluoride-ammonia adductBF3NH3648
bromineBr25
bromine trifluorideBrF3256
buckminsterfullereneC60412, 824
butaneC4H10989
C
caproic acidC6H12O2103
carbon dioxideCO2254, 264, 351, 355, 365, 383, 538, 605
carbon disulfideCS2536
carbon tetrachlorideCCl4383
carbonic acidH2CO3634
cellulose 1050
cesium chlorideCsCl(s)410
chlorineCl25, 188, 248, 351
chlorine trifluorideClF3267
chloromethaneCH3Cl382
cholesterolC27H46O1052
cinnamaldehydeC9H8O294
cis-2-buteneC4H81002
cis-diamminedichloroplatinum(II)cis-Pt(NH3)2Cl2886
cis-tetraamminedichlorocobalt(III) cationcis-Co(NH3)4Cl2+886
cyclobutaneC4H8997
cyclohexaneC6H12292, 997
cyclopentaneC5H10997
cyclopropaneC3H6997
cytosineC4H5N3O255
D
D-alanineCH3CH(NH2)COOH1035
deprotonated aluminum hydrateAl(H2O)5(OH)2+640
dextromethorpanC18H25NO285
D-glyceraldehydeHCOCH(OH)CH2OH1048
diamminesilver cationAg(NH3)2+696, 877
diamondC(s)412
diboraneB2H6822
dichlorocuprate(I) anionCuCl2877
diethyl etherC2H6O1009
digitoxigeninC23H34O41054
dimethyl amineNH(CH3)2636
dimethyl etherC2H6O990
dinitrogen monoxideN2O494, 836
dinitrogen pentoxideN2O5472
dinitrogen tetraoxideN2O4528, 725
D-tris(ethylenediamine)cobalt(III) cationCo(en)33+880, 891
E
EDTA4-C10H12N2O84-879, 880
enfluraneC3H2OF5Cl368
ethaneCH3CH3253, 270, 509, 822, 988
ethanolCH3CH2OH52, 118, 318, 321
ethlene diammonium moncationNH2CH2CH2NH3+906
ethyl alcohol (ethanol)C2H5OH990
ethyl chlorideC2H5Cl81
ethylacetateC7H14O1014
ethyleneC2H481, 270, 275, 509, 987
ethylene glycolHOCH2CH2OH68, 90
ethylene oxideC2H4O90
ethylenediamineC2H8N2879, 880, 906
F
fccAu407
fluorineF2351, 494
fluoxetineC17H18NOF3111
formaldehydeCH2O258, 264, 1011
G
glucoseC6H12O6318, 1046
glycinate anionC2H4NO2879, 880
graphiteC(s)321, 412, 824
guanine-cytosine pair 1058
H
halothaneC2HF3ClBr368
hemeC32H32N4Fe560
heme (partial structure) 881
hemoglobin 1044
heptafluorozirconate(IV) anionZrF73-877
hexaammoniacobalt(III) cationCo(NH3)63+891
hexaaquachromium(III) cationCr(H2O)63+877
hexacyanoferrate(III) (ferricyanide) anionFe(CN)63-877
hexafluorotitanate(III) anionTiF63-897
hexagonal close packedWC405
hexose kinase 1046
hydrated aluminum cationAl(H2O)63+640
hydrated magnesium cationMg(H2O)62+598
hydrazineN2H4252, 835
hydrocortisoneC21H30O51054
hydrogenH2351
hydrogen chlorideHCl51, 81
hydrogen cyanideHCN254, 264
hydrogen peroxideH2O253, 252, 593
hydrogen sulfideH2S536, 614, 615, 846
hydroniumH3O+123, 613, 618
hydroxyamineNH2OH636
I
iceH20(s)401, 415
isofluraneC3H2OF5Cl368
L
lactoseC12H22O111049
L-alanineCH3CH(NH2)CO2H1035
L-carvoneC10H13O286
levomethorpanC18H25NO285
L-tris(ethylenediamine)cobalt(III) cationCo(en)33+880, 891
M
metaperiodic acidHIO4850
methaneCH451, 265, 273, 321, 536, 605, 723, 987
methanolCH3OH118, 321, 385, 496, 1008
methionineC5H11O2S84
methoxyfluraneC3H4OF2Cl2368
methyl amineCH3NH2636
methyl bromideCH3Br496
methyl chlorideCH3Cl986
methyl lithiumCH3Li986
methylcyclohexane 997
N
N-(2-aminoethyl) glycinateNH2CH2CH2NHCH2CO2-906
naphthaleneC10H81023
nitrateNO3-61, 260
nitric acidHNO3118, 837
nitriteNO2-61
nitrogenN2252, 351, 386
nitrogen dioxideNO240, 492, 528, 725, 836
nitrogen trioxideNO3492
nitrosyl fluorideNO2F494, 495
nitrous acidHNO2614, 837
O
octacyanomolybdate(IV) anionMo(CN)84-877
oxalate anionC2O42-879, 880
oxygenO2252
ozoneO3260, 284, 493
P
palmitic acidC15H31COOH1053
paraperiodic acidH5IO6850
pentacarbonyliron(0)Fe(CO)5877
pentacyanonickelate(II) anionNi(CN)53-877
pentaneC5H12389, 991
perchloric acidHClO4118
permanganateMnO4-61
PGF2aC20H33O51052
phenolphthaleinC20H14O4665
phosphatePO43-61
phosphineH3PO4840
phosphoric acidH3PO4841
phosphorous acidH3PO3841
phosphorusP49
phosphorus pentachloridePCl5257, 266, 840
phosphorus tribromidePBr3126
phosphorus trichloridePCl3840
piperidineC5H11N639
propaneCH3CH2CH3988
propylamineCH3CH2CH2NH2906
R
R-carvoneC10H13O286
red phosphorus(P4)n839
S
silicon carbideSiC934
simple cubicNa404
sodium chlorideNaCl(s)15, 54, 211, 410, 431, 725
sucroseC12H22O11118, 1050
sulfateSO42-61
sulfiteSO32-61
sulfurS83, 40, 41, 845
sulfur dioxideSO2265, 605, 846
sulfur hexafluorideSF6267
sulfur tetrafluorideSF4257, 266
sulfur trioxideSO3846
sulfuric acidH2SO4118, 635, 847
T
tetraamminezinc(II) cationZn(NH3)42+877
tetracyanonickelate(II) anionNi(CN)42-877
tetraphosphorus decoxideP4O10841
tetraphosphorus hexoxideP4O6841
thalidomideC13H10N2O4290
tolueneC7H8321, 448
trans-2-buteneC4H81002
trans-diamminedichloroplatinum(II)trans-Pt(NH3)Cl2886
trans-tetraamminedichlorocobalt(III) cationtrans-Co(NH3)4Cl2+886
trichlorofluoromethaneCFCl3366
triiodideI3-267
triiodomercurate(II) anionHgI3-877
V
vinyl chlorideC2H3Cl384
vitamin CC6H8O61019
W
waterH2O50, 80, 118, 263, 324, 328, 383, 389, 536, 579, 605, 613
white phosphorusP4839
X
xenon difluorideXeF2229
xenon hexafluorideXeF6229
xenon pentafluoride cationXeF5+259
xenon tetrafluorideXeF4229, 268