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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 M06-2X/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" 200 290 90 0.689
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -271 -461 -0.700
CH3CH2CH2CH3 Butane 5 Ag 1442 431 -1011 3.346
CH3CH2CH2CH3 Butane 8 Ag 1151 857 -294 1.343
CH3CH2CH2CH3 Butane 30 Bu 1461 3064 1603 0.477
CH3CH2CH2CH3 Butane 36 Bu 271 3147 2876 0.086
C3H6O 2-Propen-1-ol 24 A 188 122 -67 1.547
C3F6 hexafluoropropene 21 A" 60 24 -36 2.541
C4H2 Diacetylene 7 Πg 482 185 -297 2.612
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1059 -332 1.313
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 104 -25 1.238
C3H6O Oxetane 12 A2 986 821 -165 1.201
C3H6O Oxetane 18 B1 90 58 -32 1.541
C3O2 Carbon suboxide 7 Πu 61 -76 -137 -0.799
HCNO fulminic acid 5 torsion Π 224 342 118 0.655
CH3OC2H5 Ethane, methoxy- 29 A" 248 204 -44 1.215
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 706 -2373 4.364
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 63 -19 1.306
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.424
C6H6 Benzvalene 10 A1 996 776 -220 1.284
H2CS- thioformaldehyde anion 4 B1 450 331 -119 1.358
CH2ClCCCl 1,3-dichloropropyne 10 A' 89 67 -22 1.335
LiOH lithium hydroxide 1 Σ 3688 4088 401 0.902
SiF2+ Silicon difluoride cation 2 A1 350 283 -67 1.239
GeH3CH3 methyl germane 6 A2 157 129 -28 1.212
CFCl2 dichlorofluoromethyl radical 2 A' 747 622 -125 1.201
CH3 Methyl radical 2 torsion A2" 606 469 -138 1.293
CH2 Methylene 1 A1 2806 3210 404 0.874
CH2OH Hydroxymethyl radical 9 torsion A 234 435 201 0.538
HCCN cyanomethylene 5 Π 129 -412 -541 -0.313
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2Cl chloromethyl radical 4 B1 402 -91 -493 -4.396
HClO4 perchloric acid 12 A" 191 151 -40 1.266
BF3+ boron trifluoride cation 5 B2 1791 580 -1211 3.090
FOOF Perfluoroperoxide 3 A 360 529 169 0.681
FOOF Perfluoroperoxide 5 B 614 907 293 0.677
BCl3+ Boron Trichloride cation 3 E' 1104 711 -392 1.552
Li2O dilithium oxide 3 Πu 112 169 57 0.661
SiC2 Silicon dicarbide 3 B2 196 -184 -381 -1.065
C3 carbon trimer 3 Πu 63 -138 -201 -0.460
C4 Carbon tetramer 4 Πg 323 265 -58 1.220
S3 Sulfur trimer 2 A1 281 628 347 0.447
H2S2 Disulfane 4 torsion A 417 245 -173 1.704
SiH2D2 silane-d2 6 B1 2183 1605 -578 1.360
SiH2D2 silane-d2 8 B2 1601 2221 620 0.721
HSSSH trisulfane 5 A' 240 199 -41 1.207
NH4 Ammonium radical 1 A1 2552 3012 460 0.847
GeF Germanium monofluoride 1 Σ 809 655 -154 1.235
B4H10 Tetraborane(10) 10 A1 827 678 -149 1.220
B4H10 Tetraborane(10) 11 A1 785 590 -195 1.331
B4H10 Tetraborane(10) 12 A1 559 235 -324 2.377
B4H10 Tetraborane(10) 19 A2 662 417 -245 1.586
B4H10 Tetraborane(10) 36 B2 236 377 141 0.626
Cl3- trichloride anion 2 Σu 327 268 -59 1.220
BH3PH3 borane phosphine 12 E 447 355 -92 1.260
B5H9 pentaborane9 13 B1 240 621 381 0.386
B5H9 pentaborane9 16 B2 1036 807 -229 1.283
B5H9 pentaborane9 18 B2 600 492 -108 1.220
B5H9 pentaborane9 22 E 1409 1070 -339 1.317
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.626
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.644
H2OH2O water dimer 7 A' 143 213 70 0.672
H2OH2O water dimer 8 A' 103 168 65 0.615
H2OH2O water dimer 11 A" 108 214 106 0.506
H2OH2O water dimer 12 A" 88 183 95 0.482
F3- trifluoride anion 2 Σu 550 252 -298 2.182
H2POH Phosphinous acid 9 A" 375 238 -137 1.575
Mg2 Magnesium diatomic 1 Σg 48 70 22 0.687
CHFCl Chlorofluoromethyl radical 6 A 540 408 -132 1.324
H2CNCN cyanamide, methylene 3 A' 2208 3110 902 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2382 761 0.681
C2H3NO Nitrosoethylene 11 A' 490 356 -134 1.375
SNO Nitrogen oxide sulfide 3 A' 792 507 -285 1.562
ONNO NO dimer 2 A1 239 457 218 0.523
ONNO NO dimer 3 A1 135 360 226 0.373
ONNO NO dimer 4 torsion A2 117 221 104 0.530
ONNO NO dimer 6 B2 429 807 378 0.532
AlNC Aluminum isocyanide 3 Π 100 69 -31 1.450
ClONO chlorine nitrite 4 A' 406 607 201 0.669
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.257
ONONO Nitrosyl nitrite 9 B2 380 543 163 0.699