return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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*
Calculated values were scaled by 0.9493.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
C4H10O Ethoxy ethane 12 A1 240 181 -59 1.324
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
CH3CONH2 Acetamide 20 A 259 165 -94 1.566
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.603
C2Cl6 hexachloroethane 4 A1u 61 88 27 0.696
C2H4+ Ethylene cation 4 torsion Au 84 -447 -531 -0.188
CHONH2 formamide 12 torsion A" 289 135 -154 2.136
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.516
CH3COCl Acetyl Chloride 15 torsion A" 166 129 -37 1.282
C2F6 hexafluoroethane 4 torsion A1u 68 41 -27 1.648
C3F8 perfluoropropane 13 A2 276 195 -81 1.412
CH3COOCH3 methyl acetate 26 torsion A" 136 80 -56 1.704
CH3COOCH3 methyl acetate 27 torsion A" 110 49 -61 2.254
CH3CH2CH2CH3 Butane 5 Ag 1442 400 -1042 3.604
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.685
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.358
C3F6 hexafluoropropene 13 A' 289 228 -61 1.269
C3F6 hexafluoropropene 21 A" 60 20 -40 3.018
CH3CH2CHO Propanal 24 torsion A" 135 105 -30 1.288
C5H8 Cyclopentene 18 torsion A' 254 149 -105 1.704
CF3CHF2 pentafluoroethane 18 torsion A" 75 50 -25 1.486
C6F6 hexafluorobenzene 7 B2g 719 497 -222 1.448
C4H6O2 2,3-Butanedione 21 torsion Bg 240 102 -138 2.353
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1014 -377 1.371
C6H4 Benzyne 24 B2 472 370 -102 1.276
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C2H3NO3 Oxamic acid 3 A' 2600 3450 850 0.754
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.303
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.329
C3H6O Oxetane 18 B1 90 10 -80 9.216
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.603
C5H8 1,4-Pentadiene 16 A 137 282 145 0.486
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.308
C6H6 Benzvalene 10 A1 996 742 -254 1.343
H2CS- thioformaldehyde anion 4 B1 450 -146 -596 -3.090
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.269
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.270
CH3 Methyl radical 2 torsion A2" 606 403 -203 1.505
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.824
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.672
HCCN cyanomethylene 5 Π 129 -254 -383 -0.507
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
CH2Cl chloromethyl radical 4 B1 402 -74 -476 -5.439
BF3+ boron trifluoride cation 5 B2 1791 706 -1085 2.536
BeBr2 Beryllium bromide 3 Πu 207 336 129 0.615
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.384
N2O3 Dinitrogen trioxide 9 torsion A" 63 145 82 0.436
C3O Tricarbon monoxide 5 Π 109 172 63 0.634
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
C3 carbon trimer 3 Πu 63 138 75 0.458
S3 Sulfur trimer 2 A1 281 574 293 0.490
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
N(SiH3)3 trisilylamine 18 E' 190 149 -41 1.272
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.288
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.271
B4H10 Tetraborane(10) 11 A1 785 568 -217 1.381
B4H10 Tetraborane(10) 12 A1 559 210 -349 2.660
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.720
B5H9 pentaborane9 13 B1 240 590 350 0.407
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 474 -126 1.267
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.676
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 11 A" 108 164 56 0.658
H2OH2O water dimer 12 A" 88 69 -19 1.274
H2POH Phosphinous acid 9 A" 375 254 -121 1.478
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.392
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
NH2NN+ hydrazoic acid, protonated 6 A' 489 286 -203 1.708
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2238 617 0.724
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.515
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.611
ONNO NO dimer 2 A1 239 388 148 0.617
ONNO NO dimer 3 A1 135 328 193 0.410
ONNO NO dimer 4 torsion A2 117 228 111 0.513
ONNO NO dimer 6 B2 429 711 282 0.604
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.122