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/aug-cc-pVDZ
Calculated values were scaled by 0.9618.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 294 94 0.679
C2H6O2S Dimethyl sulfone 20 B1 262 187 -75 1.405
CHONH2 formamide 12 torsion A" 289 229 -60 1.262
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.364
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.516
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 3006 2735 0.090
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.738
C3F6 hexafluoropropene 21 A" 60 35 -25 1.708
C4H2 Diacetylene 7 Πg 482 -316 -798 -1.524
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 980 -411 1.420
F2CCCF2 tetrafluoroallene 11 E 90 71 -19 1.263
C3H6O Oxetane 18 B1 90 -43 -133 -2.096
C3H6O Oxetane 23 B2 1228 981 -247 1.252
C3O2 Carbon suboxide 7 Πu 61 -57 -118 -1.078
HCNO fulminic acid 5 torsion Π 224 -205 -429 -1.096
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.251
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.673
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 733 -263 1.360
H2CS- thioformaldehyde anion 4 B1 450 284 -166 1.585
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 262 -75 1.289
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.326
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.261
CH3CHCH3 Isopropyl radical 5 A' 1468 2865 1397 0.512
C2H Ethynyl radical 3 torsion Π 372 -184 -556 -2.017
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.569
HCCN cyanomethylene 5 Π 129 -385 -514 -0.335
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
CH2Cl chloromethyl radical 4 B1 402 124 -278 3.249
BF3+ boron trifluoride cation 5 B2 1791 1087 -703 1.647
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.302
N2O4 Dinitrogen tetroxide 9 B2u 265 199 -66 1.331
AsSe Arsenic monoselenide 1 Σ 280 521 241 0.537
SiC2 Silicon dicarbide 3 B2 196 -131 -327 -1.498
C3 carbon trimer 3 Πu 63 -81 -144 -0.786
C4 Carbon tetramer 4 Πg 323 151 -172 2.136
S3 Sulfur trimer 2 A1 281 540 259 0.520
SiH2D2 silane-d2 6 B1 2183 1565 -618 1.395
SiH2D2 silane-d2 8 B2 1601 2166 565 0.739
HSSSH trisulfane 5 A' 240 191 -49 1.254
GeF Germanium monofluoride 1 Σ 809 612 -197 1.322
B4H10 Tetraborane(10) 10 A1 827 650 -177 1.271
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.441
B4H10 Tetraborane(10) 12 A1 559 214 -345 2.609
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.680
B4H10 Tetraborane(10) 36 B2 236 339 103 0.696
B5H9 pentaborane9 13 B1 240 599 359 0.400
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 457 -143 1.314
B5H9 pentaborane9 22 E 1409 1039 -370 1.356
OBrO Bromine dioxide radical 3 B2 849 38471 37622 0.022
OPCl Phosphorus oxychloride 2 A' 308 457 149 0.674
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.791
ClOF3 Chlorine trifluoride oxide 5 A' 319 253 -66 1.259
ClOF3 Chlorine trifluoride oxide 9 A" 412 321 -91 1.285
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.397
H2CNCN cyanamide, methylene 3 A' 2208 2985 777 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2143 522 0.756
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.461
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.545
ONNO NO dimer 2 A1 239 345 105 0.694
ONNO NO dimer 3 A1 135 287 152 0.469
ONNO NO dimer 4 torsion A2 117 237 120 0.493
ONNO NO dimer 6 B2 429 654 225 0.656
AlNC Aluminum isocyanide 3 Π 100 79 -21 1.273
ClONO chlorine nitrite 4 A' 406 324 -82 1.254