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/TZVP
Calculated values were scaled by 0.9596.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.649
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.475
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2997 2726 0.090
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
C3F6 hexafluoropropene 21 A" 60 34 -26 1.791
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.376
C3H6O Oxetane 18 B1 90 68 -22 1.324
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.610
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.318
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 225 -225 1.999
CaO Calcium monoxide 1 Σ 723 548 -174 1.317
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.332
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.259
CH2OH Hydroxymethyl radical 9 torsion A 234 395 161 0.592
HCCN cyanomethylene 5 Π 129 -265 -393 -0.487
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.645
CH2Cl chloromethyl radical 4 B1 402 209 -193 1.927
BF3+ boron trifluoride cation 5 B2 1791 707 -1084 2.534
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.255
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.513
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.394
AsSe Arsenic monoselenide 1 Σ 280 400 120 0.700
SiC2 Silicon dicarbide 3 B2 196 115 -81 1.700
C3 carbon trimer 3 Πu 63 93 29 0.683
S3 Sulfur trimer 2 A1 281 584 303 0.481
SiH2D2 silane-d2 6 B1 2183 1551 -632 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
H3O+ hydronium cation 2 A1 954 745 -210 1.282
GeF Germanium monofluoride 1 Σ 809 625 -185 1.295
B4H10 Tetraborane(10) 10 A1 827 646 -181 1.281
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.372
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.793
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B4H10 Tetraborane(10) 36 B2 236 338 102 0.698
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 775 -261 1.337
B5H9 pentaborane9 18 B2 600 475 -125 1.263
B5H9 pentaborane9 22 E 1409 1026 -383 1.374
CaS Calcium sulfide 1 Σ 459 356 -103 1.290
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.672
H2OH2O water dimer 8 A' 103 153 50 0.673
H2OH2O water dimer 12 A" 88 131 43 0.674
H2POH Phosphinous acid 9 A" 375 247 -128 1.519
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.361
NH2NN+ hydrazoic acid, protonated 6 A' 489 32 -457 15.191
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2250 629 0.720
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.457
SNO Nitrogen oxide sulfide 3 A' 792 502 -290 1.579
ONNO NO dimer 2 A1 239 399 160 0.600
ONNO NO dimer 3 A1 135 297 163 0.452
ONNO NO dimer 4 torsion A2 117 223 106 0.524
ONNO NO dimer 6 B2 429 724 294 0.593