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 B2PLYP=FULL/cc-pVDZ
Calculated values were scaled by 0.9585.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.614
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
CHONH2 formamide 12 torsion A" 289 -138 -426 -2.096
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.416
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.404
CH3CH2CH2CH3 Butane 36 Bu 271 3006 2735 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.703
CHSNH2 thioformamide 12 A" 393 257 -136 1.527
C3F6 hexafluoropropene 21 A" 60 30 -30 1.994
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.375
C3H6O Oxetane 18 B1 90 31 -58 2.862
C3O2 Carbon suboxide 7 Πu 61 88 27 0.697
HCNO fulminic acid 5 torsion Π 224 -255 -479 -0.880
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2421 4.677
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.313
C6H6 Benzvalene 10 A1 996 731 -265 1.362
H2CS- thioformaldehyde anion 4 B1 450 -189 -639 -2.386
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.359
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.260
C2H Ethynyl radical 3 torsion Π 372 257 -114 1.443
CH3 Methyl radical 2 torsion A2" 606 423 -183 1.433
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
HCCN cyanomethylene 5 Π 129 -326 -455 -0.395
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
BF3+ boron trifluoride cation 5 B2 1791 1058 -733 1.693
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.527
OClO- Chlorine dioxide anion 2 A1 418 315 -103 1.327
N2O4 Dinitrogen tetroxide 9 B2u 265 208 -57 1.275
C3O Tricarbon monoxide 5 Π 109 172 63 0.635
AsSe Arsenic monoselenide 1 Σ 280 533 253 0.525
SiC2 Silicon dicarbide 3 B2 196 -68 -264 -2.907
C3 carbon trimer 3 Πu 63 169 106 0.374
S3 Sulfur trimer 2 A1 281 541 260 0.519
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.398
SiH2D2 silane-d2 8 B2 1601 2161 560 0.741
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.284
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.454
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.695
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.675
B5H9 pentaborane9 13 B1 240 590 350 0.407
B5H9 pentaborane9 16 B2 1036 767 -269 1.350
B5H9 pentaborane9 18 B2 600 453 -147 1.324
B5H9 pentaborane9 22 E 1409 1028 -381 1.370
OBrO Bromine dioxide radical 3 B2 849 1863 1014 0.456
OPCl Phosphorus oxychloride 2 A' 308 463 155 0.666
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.755
H2OH2O water dimer 11 A" 108 172 64 0.629
H2OH2O water dimer 12 A" 88 43 -45 2.055
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.389
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2154 533 0.753
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.492
SNO Nitrogen oxide sulfide 3 A' 792 513 -280 1.546
ONNO NO dimer 2 A1 239 359 120 0.666
ONNO NO dimer 3 A1 135 311 177 0.432
ONNO NO dimer 4 torsion A2 117 250 133 0.468
ONNO NO dimer 6 B2 429 658 229 0.652