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-pVTZ
Calculated values were scaled by 0.9558.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.690
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.286
CHONH2 formamide 12 torsion A" 289 171 -118 1.691
CH3SCH3+ dimethyl sulfide cation 15 B1 172 127 -45 1.358
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.530
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2980 2709 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.716
C3F6 hexafluoropropene 21 A" 60 37 -23 1.623
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.395
C3H6O Oxetane 18 B1 90 18 -72 5.097
HCNO fulminic acid 5 torsion Π 224 -157 -381 -1.427
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2411 4.613
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
C6H6 Benzvalene 10 A1 996 739 -257 1.347
H2CS- thioformaldehyde anion 4 B1 450 186 -264 2.416
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.273
CFCl2 dichlorofluoromethyl radical 2 A' 747 582 -165 1.284
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.569
HCCN cyanomethylene 5 Π 129 -305 -433 -0.423
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CH2Cl chloromethyl radical 4 B1 402 163 -239 2.462
BF3+ boron trifluoride cation 5 B2 1791 1108 -683 1.616
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.590
AsSe Arsenic monoselenide 1 Σ 280 498 218 0.562
SiC2 Silicon dicarbide 3 B2 196 156 -40 1.256
C3 carbon trimer 3 Πu 63 138 75 0.458
S3 Sulfur trimer 2 A1 281 555 274 0.506
SiH2D2 silane-d2 6 B1 2183 1569 -614 1.391
SiH2D2 silane-d2 8 B2 1601 2171 570 0.737
GeF Germanium monofluoride 1 Σ 809 639 -170 1.267
B4H10 Tetraborane(10) 10 A1 827 657 -170 1.259
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.425
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.655
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.639
B4H10 Tetraborane(10) 36 B2 236 350 114 0.674
B5H9 pentaborane9 13 B1 240 599 359 0.401
B5H9 pentaborane9 16 B2 1036 781 -255 1.326
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1048 -361 1.344
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.709
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.380
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2152 531 0.753
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.461
SNO Nitrogen oxide sulfide 3 A' 792 508 -284 1.559
ONNO NO dimer 2 A1 239 354 114 0.676
ONNO NO dimer 3 A1 135 296 161 0.455
ONNO NO dimer 4 torsion A2 117 243 126 0.481
ONNO NO dimer 6 B2 429 662 232 0.649