return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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 B1B95/6-31G(2df,p)
Calculated values were scaled by 0.9577.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
CH3CONH2 Acetamide 20 A 259 98 -161 2.642
CH3OH Methyl alcohol 12 A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.321
C2H4+ Ethylene cation 4 Au 84 -480 -564 -0.175
CHONH2 formamide 12 A" 289 173 -115 1.665
C2F6 hexafluoroethane 4 A1u 68 49 -19 1.376
C3F8 perfluoropropane 13 A2 276 198 -78 1.397
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.870
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.320
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
C4H8S Thiophene, tetrahydro- 5 A 1464 2947 1483 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2947 1506 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2931 1610 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2931 1655 0.435
C4H8S Thiophene, tetrahydro- 12 A 888 1408 520 0.631
C4H8S Thiophene, tetrahydro- 13 A 829 1300 471 0.637
C4H8S Thiophene, tetrahydro- 14 A 822 1275 453 0.645
C4H8S Thiophene, tetrahydro- 15 A 678 1246 568 0.544
C4H8S Thiophene, tetrahydro- 16 A 472 1225 753 0.385
C4H8S Thiophene, tetrahydro- 17 A 290 1184 894 0.245
CH3CH2CHO Propanal 24 A" 135 95 -40 1.417
C5H8 Cyclopentene 18 A' 254 145 -109 1.748
C6F6 hexafluorobenzene 7 B2g 719 549 -170 1.310
C4H6O2 2,3-Butanedione 21 Bg 240 134 -106 1.794
C6H4 Benzyne 24 B2 472 334 -138 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.696
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.198
C3H6O Oxetane 18 B1 90 30 -60 3.031
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.342
C5H8 1,4-Pentadiene 16 A 137 280 143 0.490
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.258
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 -126 -576 -3.563
NaOH sodium hydroxide 3 Π 300 139 -161 2.159
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.312
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 168 -47 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CH3 Methyl radical 2 A2" 606 427 -180 1.421
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.799
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.632
HCCN cyanomethylene 5 Π 129 -186 -315 -0.692
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.732
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.423
Li2O dilithium oxide 3 Πu 112 162 50 0.691
C3 carbon trimer 3 Πu 63 122 59 0.518
ZnH2 Zinc hydride 3 Πu 633 393 -240 1.611
Cl3- trichloride anion 2 Σu 327 258 -69 1.268
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.624
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.652
H2OH2O water dimer 11 A" 108 162 54 0.666
H2OH2O water dimer 12 A" 88 57 -31 1.531
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
Mg2 Magnesium diatomic 1 Σg 51 74 23 0.689
ZnCH3 Zinc monomethyl 6 E 315 565 250 0.557
ZnCN Zinc monocyanide 3 Π 212 133 -79 1.591