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/aug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 307 107 0.652
C2H6O2S Dimethyl sulfone 20 B1 262 194 -68 1.353
CHONH2 formamide 12 torsion A" 289 236 -53 1.223
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.311
CH3CH2CH2CH3 Butane 5 Ag 1442 426 -1016 3.383
CH3CH2CH2CH3 Butane 8 Ag 1151 847 -304 1.359
CH3CH2CH2CH3 Butane 36 Bu 271 3123 2852 0.087
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
C3F6 hexafluoropropene 21 A" 60 36 -24 1.649
C4H2 Diacetylene 7 Πg 482 -340 -822 -1.419
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.367
F2CCCF2 tetrafluoroallene 11 E 90 74 -16 1.211
C3H6O Oxetane 18 B1 90 -44 -134 -2.038
C3H6O Oxetane 23 B2 1228 1019 -209 1.205
C3O2 Carbon suboxide 7 Πu 61 -64 -125 -0.960
HCNO fulminic acid 5 torsion Π 224 -222 -446 -1.008
CH3OC2H5 Ethane, methoxy- 29 A" 248 206 -42 1.204
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 683 -2395 4.505
P(CH3)3 trimethylphosphine 22 E 259 205 -54 1.262
C6H6 Benzvalene 10 A1 996 761 -235 1.309
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.553
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 269 -68 1.251
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.274
CFCl2 dichlorofluoromethyl radical 2 A' 747 616 -131 1.213
CH3CHCH3 Isopropyl radical 5 A' 1468 2977 1509 0.493
C2H Ethynyl radical 3 torsion Π 372 -210 -581 -1.773
CH2OH Hydroxymethyl radical 9 torsion A 234 427 193 0.548
HCCN cyanomethylene 5 Π 129 -405 -534 -0.318
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.628
CH2Cl chloromethyl radical 4 B1 402 123 -279 3.280
BF3+ boron trifluoride cation 5 B2 1791 1130 -661 1.585
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.253
AsSe Arsenic monoselenide 1 Σ 280 543 263 0.516
SiC2 Silicon dicarbide 3 B2 196 -145 -342 -1.351
C3 carbon trimer 3 Πu 63 -79 -143 -0.801
C4 Carbon tetramer 4 Πg 323 161 -162 2.011
S3 Sulfur trimer 2 A1 281 562 281 0.500
SiH2D2 silane-d2 6 B1 2183 1622 -561 1.346
SiH2D2 silane-d2 8 B2 1601 2245 644 0.713
HSSSH trisulfane 5 A' 240 199 -41 1.205
NH4 Ammonium radical 1 A1 2552 3010 458 0.848
GeF Germanium monofluoride 1 Σ 809 635 -174 1.273
B4H10 Tetraborane(10) 10 A1 827 675 -152 1.225
B4H10 Tetraborane(10) 11 A1 785 565 -220 1.390
B4H10 Tetraborane(10) 12 A1 559 223 -336 2.510
B4H10 Tetraborane(10) 19 A2 662 411 -251 1.612
B4H10 Tetraborane(10) 36 B2 236 353 117 0.668
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 801 -235 1.294
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1077 -332 1.308
OBrO Bromine dioxide radical 3 B2 849 69755 68906 0.012
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.649
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.723
H2OH2O water dimer 8 A' 103 150 47 0.685
H2OH2O water dimer 12 A" 88 126 38 0.699
ClOF3 Chlorine trifluoride oxide 5 A' 319 263 -56 1.213
ClOF3 Chlorine trifluoride oxide 9 A" 412 333 -79 1.238
CHFCl Chlorofluoromethyl radical 6 A 540 402 -138 1.344
H2CNCN cyanamide, methylene 3 A' 2208 3102 894 0.712
H2CNCN cyanamide, methylene 4 A' 1621 2227 606 0.728
C2H3NO Nitrosoethylene 11 A' 490 349 -141 1.406
SNO Nitrogen oxide sulfide 3 A' 792 534 -259 1.484
ONNO NO dimer 2 A1 239 358 119 0.669
ONNO NO dimer 3 A1 135 298 163 0.452
ONNO NO dimer 4 torsion A2 117 246 129 0.475
ONNO NO dimer 6 B2 429 679 250 0.632
AlNC Aluminum isocyanide 3 Π 100 80 -20 1.246
ClONO chlorine nitrite 4 A' 406 337 -69 1.205
ZnCN Zinc monocyanide 3 Π 212 175 -37 1.208