National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/6-31G*
Calculated values were scaled by 0.9523.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.672
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3COCH3 Acetone 12 A2 77 59 -18 1.316
C2Cl6 hexachloroethane 12 Eu 114 165 51 0.692
C6H6 Benzene 8 B2g 703 554 -149 1.268
C2H4+ Ethylene cation 4 Au 84 -253 -337 -0.332
C2H2 Acetylene 4 Πg 612 398 -214 1.537
CH3CCH propyne 10 E 328 253 -75 1.295
CHONH2 formamide 12 A" 289 -182 -471 -1.585
C3F8 perfluoropropane 13 A2 276 215 -61 1.286
CH3COOCH3 methyl acetate 27 A" 110 73 -37 1.504
C10H8 naphthalene 27 B2g 770 433 -337 1.779
C6H4O2 parabenzoquinone 17 B2g 241 183 -58 1.316
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.303
C3H6O 2-Propen-1-ol 24 A 188 106 -83 1.781
C5H8 Cyclopentene 18 A' 254 159 -95 1.597
NH2CN cyanamide 5 A' 408 659 251 0.619
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.977
C4H2 Diacetylene 7 Πg 482 332 -150 1.450
C4H2 Diacetylene 8 Πu 630 485 -145 1.299
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 16 A" 984 770 -214 1.279
C2H3NO3 Oxamic acid 20 A" 315 236 -79 1.335
C2H3NO3 Oxamic acid 21 A" 162 38 -124 4.304
CH3CCCH3 2-Butyne 16 E" 371 226 -145 1.645
C3H6O Oxetane 18 B1 90 -52 -141 -1.739
HCNO fulminic acid 5 Π 224 -37 -261 -6.129
C6H4F2 1,4-difluorobenzene 16 B2g 692 539 -153 1.283
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
HCCCl Chloroacetylene 5 Π 326 217 -109 1.503
C6H6 Benzvalene 10 A1 996 750 -246 1.327
C2F2 difluoroacetylene 4 Πg 270 197 -73 1.368
H2CS- thioformaldehyde anion 4 B1 450 -164 -614 -2.751
GeO2 Germanium dioxide 3 Πu 196 152 -43 1.285
NaOH sodium hydroxide 3 Π 300 100 -200 2.999
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.547
CH3 Methyl radical 2 A2" 606 412 -195 1.472
CH2OH Hydroxymethyl radical 8 A 482 712 230 0.677
CH2OH Hydroxymethyl radical 9 A 234 426 192 0.549
HCCN cyanomethylene 5 Π 129 -491 -620 -0.263
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.329
C2Cl2 dichloroacetylene 4 Πg 333 180 -153 1.853
N2 Nitrogen diatomic 1 Σg 2359 1631 -727 1.446
CuCl Copper monochloride 1 Σ 418 266 -152 1.570
FOOF Perfluoroperoxide 1 A 1210 957 -253 1.264
OClO- Chlorine dioxide anion 2 A1 418 323 -95 1.296
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
NO3 Nitrogen trioxide 3 E' 1492 1108 -385 1.347
NO3 Nitrogen trioxide 4 E' 360 119 -241 3.033
Li2O dilithium oxide 3 Πu 112 43 -69 2.616
C3 carbon trimer 3 Πu 63 47 -16 1.338
TiO Titanium monoxide 1 Σ 1009 4454 3445 0.227
C4 Carbon tetramer 4 Πg 323 255 -68 1.267
CuF Copper monofluoride 1 Σ 623 477 -146 1.306
ZnH2 Zinc hydride 3 Πu 633 473 -159 1.337
Cl3- trichloride anion 2 Σu 327 222 -105 1.476
CaS Calcium sulfide 1 Σ 462 363 -99 1.272
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.657
H2POH Phosphinous acid 9 A" 375 251 -125 1.497
Mg2 Magnesium diatomic 1 Σg 51 299 248 0.171
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
ZnCN Zinc monocyanide 3 Π 212 81 -131 2.605