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 PBE1PBE/6-31+G**
Calculated values were scaled by 0.9553.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 306 106 0.654
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.452
C2Br4 tetrabromoethene 7 B2g 464 988 524 0.470
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.317
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.529
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2999 2728 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.710
C3F6 hexafluoropropene 21 A" 60 24 -36 2.451
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.380
C3H6O Oxetane 18 B1 90 -21 -111 -4.312
C3O2 Carbon suboxide 7 Πu 61 153 92 0.398
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 675 -2404 4.564
HCCBr bromoacetylene 5 Π 295 449 154 0.658
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.309
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 294 -156 1.531
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.299
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
CH2OH Hydroxymethyl radical 9 torsion A 234 403 169 0.580
HCCN cyanomethylene 5 Π 129 -264 -393 -0.489
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
CH2Cl chloromethyl radical 4 B1 402 224 -178 1.793
BF3+ boron trifluoride cation 5 B2 1791 680 -1111 2.633
BeBr2 Beryllium bromide 3 Πu 207 299 92 0.692
BCl3+ Boron Trichloride cation 3 E' 1104 799 -305 1.382
C3O Tricarbon monoxide 5 Π 109 183 74 0.596
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.681
SiC2 Silicon dicarbide 3 B2 196 102 -94 1.917
C3 carbon trimer 3 Πu 63 140 76 0.454
S3 Sulfur trimer 2 A1 281 581 300 0.484
SiH2D2 silane-d2 6 B1 2183 1563 -620 1.397
SiH2D2 silane-d2 8 B2 1601 2162 561 0.740
H3O+ hydronium cation 2 A1 954 752 -203 1.270
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.372
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.791
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.642
B4H10 Tetraborane(10) 36 B2 236 343 107 0.687
Cl3- trichloride anion 2 Σu 327 258 -69 1.267
B5H9 pentaborane9 13 B1 240 601 361 0.399
B5H9 pentaborane9 16 B2 1036 772 -264 1.343
B5H9 pentaborane9 18 B2 600 474 -126 1.265
B5H9 pentaborane9 22 E 1409 1032 -377 1.365
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.636
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.675
H2OH2O water dimer 8 A' 103 167 64 0.616
H2OH2O water dimer 11 A" 108 177 69 0.610
H2OH2O water dimer 12 A" 88 143 55 0.615
F3- trifluoride anion 2 Σu 550 429 -121 1.283
H2POH Phosphinous acid 9 A" 375 257 -118 1.460
Mg2 Magnesium diatomic 1 Σg 48 89 41 0.541
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.376
NH2NN+ hydrazoic acid, protonated 6 A' 489 62 -427 7.887
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2236 615 0.725
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.467
SNO Nitrogen oxide sulfide 3 A' 792 497 -296 1.595
ONNO NO dimer 2 A1 239 399 160 0.599
ONNO NO dimer 3 A1 135 307 173 0.438
ONNO NO dimer 4 torsion A2 117 214 97 0.546
ONNO NO dimer 6 B2 429 723 294 0.594
AlNC Aluminum isocyanide 3 Π 100 149 49 0.671