return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
CHONH2 formamide 12 torsion A" 289 160 -128 1.801
CH3SCH3+ dimethyl sulfide cation 15 B1 172 140 -32 1.226
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -271 -461 -0.702
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.355
CH3CH2CH2CH3 Butane 8 Ag 1151 862 -289 1.335
CH3CH2CH2CH3 Butane 36 Bu 271 3151 2880 0.086
C3H6O 2-Propen-1-ol 24 A 188 125 -63 1.503
CH2ClCHO chloroacetaldehyde 15 torsion A 27 75 48 0.359
CH2ClCHO chloroacetaldehyde 15 A" 59 180 121 0.327
CHSNH2 thioformamide 12 A" 393 324 -69 1.211
C3F6 hexafluoropropene 21 A" 60 33 -27 1.803
CF3CHF2 pentafluoroethane 18 torsion A" 75 55 -20 1.367
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1067 -324 1.304
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 107 -22 1.209
HCNO fulminic acid 5 torsion Π 224 340 116 0.659
CH3OC2H5 Ethane, methoxy- 29 A" 248 201 -47 1.235
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2376 4.382
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 67 -15 1.217
P(CH3)3 trimethylphosphine 22 E 259 177 -82 1.462
C6H6 Benzvalene 10 A1 996 773 -223 1.288
H2CS- thioformaldehyde anion 4 B1 450 -84 -534 -5.327
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.269
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 358 -98 1.275
CFCl2 dichlorofluoromethyl radical 2 A' 747 619 -128 1.206
C2H5 Ethyl radical 9 A' 528 436 -92 1.211
CH3 Methyl radical 2 torsion A2" 606 337 -269 1.797
CH2OH Hydroxymethyl radical 9 torsion A 234 450 216 0.520
HCCN cyanomethylene 5 Π 129 -357 -486 -0.361
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2Cl chloromethyl radical 4 B1 402 -265 -667 -1.519
BF3+ boron trifluoride cation 5 B2 1791 572 -1219 3.133
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.231
FOOF Perfluoroperoxide 3 A 360 520 160 0.693
FOOF Perfluoroperoxide 5 B 614 915 301 0.671
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.285
BCl3+ Boron Trichloride cation 3 E' 1104 728 -375 1.515
C3O Tricarbon monoxide 5 Π 109 176 67 0.620
SiC2 Silicon dicarbide 3 B2 196 -153 -350 -1.281
C3 carbon trimer 3 Πu 63 130 66 0.489
S3 Sulfur trimer 2 A1 281 629 348 0.447
H2S2 Disulfane 4 torsion A 417 219 -199 1.910
SiH2D2 silane-d2 6 B1 2183 1606 -577 1.359
SiH2D2 silane-d2 8 B2 1601 2222 621 0.721
HSSSH trisulfane 5 A' 240 199 -41 1.206
B4H10 Tetraborane(10) 10 A1 827 680 -147 1.215
B4H10 Tetraborane(10) 11 A1 785 589 -196 1.334
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.492
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.633
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
BH3PH3 borane phosphine 12 E 447 360 -87 1.240
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 806 -230 1.285
B5H9 pentaborane9 18 B2 600 489 -111 1.226
B5H9 pentaborane9 22 E 1409 1063 -346 1.325
OPCl Phosphorus oxychloride 2 A' 308 498 190 0.618
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.617
H2OH2O water dimer 7 A' 143 227 84 0.631
H2OH2O water dimer 8 A' 103 166 63 0.622
H2OH2O water dimer 11 A" 108 259 151 0.416
H2OH2O water dimer 12 A" 88 128 40 0.689
H2POH Phosphinous acid 9 A" 375 253 -122 1.484
Mg2 Magnesium diatomic 1 Σg 48 69 21 0.694
CHFCl Chlorofluoromethyl radical 6 A 540 409 -131 1.320
H2CNCN cyanamide, methylene 3 A' 2208 3107 899 0.711
H2CNCN cyanamide, methylene 4 A' 1621 2397 776 0.676
C2H3NO Nitrosoethylene 11 A' 490 348 -142 1.406
SNO Nitrogen oxide sulfide 3 A' 792 508 -285 1.561
ONNO NO dimer 2 A1 239 458 218 0.523
ONNO NO dimer 3 A1 135 374 239 0.360
ONNO NO dimer 4 torsion A2 117 251 134 0.467
ONNO NO dimer 6 B2 429 806 377 0.532
ClONO chlorine nitrite 4 A' 406 598 192 0.678
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.668