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 TPSSh/aug-cc-pVDZ
Calculated values were scaled by 0.9673.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 304 104 0.659
C2H6O2S Dimethyl sulfone 13 A2 326 256 -70 1.274
C2H6O2S Dimethyl sulfone 19 B1 396 309 -87 1.281
C2H6O2S Dimethyl sulfone 20 B1 262 185 -77 1.417
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.447
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.244
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.257
CH3CH2CH2CH3 Butane 5 Ag 1442 401 -1041 3.592
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.743
C3F6 hexafluoropropene 21 A" 60 28 -32 2.170
C4H2 Diacetylene 7 Πg 482 172 -310 2.794
C3H6O Oxetane 18 B1 90 -23 -113 -3.829
C3H6O Oxetane 23 B2 1228 989 -239 1.241
C3O2 Carbon suboxide 7 Πu 61 -42 -103 -1.462
HCNO fulminic acid 5 torsion Π 224 -188 -413 -1.189
CH3OC2H5 Ethane, methoxy- 29 A" 248 192 -56 1.288
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.335
C6H6 Benzvalene 10 A1 996 737 -259 1.352
H2CS- thioformaldehyde anion 4 B1 450 234 -216 1.923
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 261 -76 1.291
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.360
CFCl2 dichlorofluoromethyl radical 2 A' 747 585 -162 1.276
C2H Ethynyl radical 3 torsion Π 372 -335 -706 -1.110
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.657
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.423
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.561
HCCN cyanomethylene 5 Π 129 -362 -491 -0.356
CH3SO2NH2 methanesulfonamide 21 A" 429 342 -87 1.254
CHCl2 dichloromethyl radical 4 A' 190 287 97 0.661
CH2Cl chloromethyl radical 4 B1 402 54 -348 7.440
BF3+ boron trifluoride cation 5 B2 1791 756 -1034 2.368
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.262
OClO- Chlorine dioxide anion 2 A1 418 316 -102 1.323
BCl3+ Boron Trichloride cation 3 E' 1104 810 -293 1.362
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.393
SiC2 Silicon dicarbide 3 B2 196 -62 -259 -3.147
C3 carbon trimer 3 Πu 63 -112 -176 -0.564
C4 Carbon tetramer 4 Πg 323 187 -136 1.732
S3 Sulfur trimer 2 A1 281 569 288 0.494
SiH2D2 silane-d2 6 B1 2183 1566 -617 1.394
SiH2D2 silane-d2 8 B2 1601 2168 567 0.739
HSSSH trisulfane 5 A' 240 191 -49 1.254
N(SiH3)3 trisilylamine 18 E' 190 150 -40 1.264
GeF Germanium monofluoride 1 Σ 809 620 -190 1.306
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.283
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.441
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.841
B4H10 Tetraborane(10) 19 A2 662 381 -281 1.739
BH3PH3 borane phosphine 12 E 447 352 -95 1.271
B5H9 pentaborane9 13 B1 240 594 354 0.404
B5H9 pentaborane9 16 B2 1036 777 -259 1.334
B5H9 pentaborane9 18 B2 600 456 -144 1.315
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.761
H2OH2O water dimer 8 A' 103 158 55 0.653
H2OH2O water dimer 11 A" 108 157 49 0.688
H2OH2O water dimer 12 A" 88 131 43 0.672
H2POH Phosphinous acid 9 A" 375 226 -149 1.658
Mg2 Magnesium diatomic 1 Σg 48 91 43 0.524
ClOF3 Chlorine trifluoride oxide 9 A" 412 329 -83 1.254
CHFCl Chlorofluoromethyl radical 6 A 540 381 -159 1.416
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2191 570 0.740
C2H3NO Nitrosoethylene 11 A' 490 324 -166 1.513
SNO Nitrogen oxide sulfide 3 A' 792 487 -305 1.626
ONNO NO dimer 2 A1 239 400 160 0.599
ONNO NO dimer 3 A1 135 287 152 0.469
ONNO NO dimer 4 torsion A2 117 228 111 0.514
ONNO NO dimer 6 B2 429 683 254 0.628
AlNC Aluminum isocyanide 3 Π 100 60 -40 1.655
ClONO chlorine nitrite 5 A' 270 203 -67 1.330
ZnCN Zinc monocyanide 3 Π 212 165 -47 1.283