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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/6-311G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 302 102 0.662
CHCl3 Chloroform 5 E 774 1270 496 0.609
CH2I2 Diiodomethane 3 A1 704 502 -202 1.403
CH2I2 Diiodomethane 4 A1 285 122 -163 2.333
CH2I2 Diiodomethane 7 B1 896 741 -155 1.210
CH2I2 Diiodomethane 9 B2 738 601 -137 1.227
CHONH2 formamide 12 torsion A" 289 218 -71 1.325
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -251 -441 -0.757
CH3CH2CH2CH3 Butane 5 Ag 1442 432 -1010 3.342
CH3CH2CH2CH3 Butane 8 Ag 1151 858 -293 1.341
CH3CH2CH2CH3 Butane 30 Bu 1461 3059 1598 0.478
CH3CH2CH2CH3 Butane 36 Bu 271 3138 2867 0.086
C3H6O 2-Propen-1-ol 24 A 188 130 -58 1.451
CH2ClCHO chloroacetaldehyde 15 torsion A 27 69 42 0.390
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.368
C3F6 hexafluoropropene 21 A" 60 14 -46 4.206
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1058 -333 1.315
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1278 388 0.697
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 106 -23 1.222
C3O2 Carbon suboxide 7 Πu 61 50 -11 1.229
HCNO fulminic acid 5 torsion Π 224 399 175 0.562
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 714 -2364 4.309
P(CH3)3 trimethylphosphine 22 E 259 184 -75 1.408
C6H6 Benzvalene 10 A1 996 776 -220 1.284
C5H8O Methyl cyclopropyl ketone 35 A" 125 90 -35 1.396
H2CS- thioformaldehyde anion 4 B1 450 209 -241 2.153
LiOH lithium hydroxide 3 Π 257 390 133 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.654
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 355 -101 1.286
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.277
CFCl2 dichlorofluoromethyl radical 2 A' 747 619 -128 1.207
C2H5 Ethyl radical 9 A' 528 434 -94 1.217
CH3 Methyl radical 2 torsion A2" 606 409 -198 1.484
CH2OH Hydroxymethyl radical 9 torsion A 234 424 190 0.552
HCCN cyanomethylene 5 Π 129 -357 -486 -0.361
CHCl2 dichloromethyl radical 4 A' 190 304 114 0.625
CH2Cl chloromethyl radical 4 B1 402 -173 -575 -2.321
HClO4 perchloric acid 12 A" 191 127 -64 1.499
BF3+ boron trifluoride cation 5 B2 1791 593 -1197 3.018
FOOF Perfluoroperoxide 3 A 360 523 163 0.688
FOOF Perfluoroperoxide 5 B 614 911 297 0.674
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.543
ZnF Zinc monofluoride 1 Σ 616 512 -104 1.203
BCl3+ Boron Trichloride cation 3 E' 1104 717 -387 1.540
SiC2 Silicon dicarbide 3 B2 196 -48 -244 -4.095
C3 carbon trimer 3 Πu 63 92 28 0.690
S3 Sulfur trimer 2 A1 281 615 334 0.457
H2S2 Disulfane 4 torsion A 417 292 -125 1.429
SiH3Cl chlorosilane 5 E 954 2336 1382 0.408
SiH2D2 silane-d2 6 B1 2183 1632 -551 1.337
SiH2D2 silane-d2 8 B2 1601 2259 658 0.709
HSSSH trisulfane 5 A' 240 193 -47 1.243
H3O+ hydronium cation 2 A1 954 757 -197 1.261
GeF Germanium monofluoride 1 Σ 809 665 -144 1.216
B4H10 Tetraborane(10) 10 A1 827 688 -139 1.202
B4H10 Tetraborane(10) 11 A1 785 591 -194 1.329
B4H10 Tetraborane(10) 12 A1 559 232 -327 2.410
B4H10 Tetraborane(10) 19 A2 662 410 -252 1.617
B4H10 Tetraborane(10) 36 B2 236 365 129 0.646
Cl3- trichloride anion 2 Σu 327 264 -63 1.239
BH3PH3 borane phosphine 12 E 447 372 -75 1.201
B5H9 pentaborane9 13 B1 240 623 383 0.385
B5H9 pentaborane9 16 B2 1036 814 -222 1.273
B5H9 pentaborane9 18 B2 600 494 -106 1.216
B5H9 pentaborane9 22 E 1409 1084 -325 1.300
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.629
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.584
H2OH2O water dimer 7 A' 143 221 78 0.646
H2OH2O water dimer 11 A" 108 244 136 0.442
H2OH2O water dimer 12 A" 88 148 60 0.593
H2POH Phosphinous acid 9 A" 375 244 -131 1.536
Mg2 Magnesium diatomic 1 Σg 48 74 26 0.646
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.306
NH2NN+ hydrazoic acid, protonated 6 A' 489 366 -123 1.336
H2CNCN cyanamide, methylene 3 A' 2208 3101 893 0.712
H2CNCN cyanamide, methylene 4 A' 1621 2393 772 0.678
C2H3NO Nitrosoethylene 11 A' 490 357 -133 1.372
SNO Nitrogen oxide sulfide 3 A' 792 517 -275 1.532
ONNO NO dimer 2 A1 239 433 193 0.553
ONNO NO dimer 3 A1 135 363 229 0.370
ONNO NO dimer 4 torsion A2 117 246 129 0.475
ONNO NO dimer 6 B2 429 801 371 0.536
ClONO chlorine nitrite 4 A' 406 589 183 0.689
ONONO Nitrosyl nitrite 9 B2 380 557 177 0.682