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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-pVTZ
Calculated values were scaled by 0.9557.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 226 81 0.641
CH3CONH2 Acetamide 20 A 259 171 -87 1.509
CH3COOH Acetic acid 18 torsion A" 93 -124 -217 -0.749
CH3SH+ Methanethiol cation 12 A" 178 140 -38 1.272
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -248 -438 -0.767
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.488
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.403
CH3CH2CH2CH3 Butane 30 Bu 1461 2921 1460 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
CH3OCHO methyl formate 18 torsion A" 130 196 66 0.665
C3F6 hexafluoropropene 21 A" 60 46 -14 1.306
CH3NHCH3 Dimethylamine 24 torsion A" 257 205 -52 1.256
CH3NHCH3 Dimethylamine 24 torsion A" 257 205 -52 1.256
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.379
C3H6O Oxetane 18 B1 90 25 -65 3.563
C3O2 Carbon suboxide 7 Πu 61 -25 -86 -2.443
HCNO fulminic acid 5 torsion Π 224 377 153 0.595
CH3COF Acetyl fluoride 15 torsion A" 123 -76 -199 -1.622
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 683 -2396 4.506
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.426
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 323 -127 1.391
CH3Li methyl lithium 5 E 1387 2925 1538 0.474
CH3Li methyl lithium 6 E 409 1384 975 0.295
LiOH lithium hydroxide 3 Π 257 370 113 0.694
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.256
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.272
C2H5 Ethyl radical 9 A' 528 408 -120 1.294
C2H Ethynyl radical 3 torsion Π 372 532 160 0.699
CH3 Methyl radical 2 torsion A2" 606 440 -166 1.378
CH2OH Hydroxymethyl radical 9 torsion A 234 393 159 0.595
HCCN cyanomethylene 5 Π 129 -361 -490 -0.357
CHCl2 dichloromethyl radical 4 A' 190 282 92 0.673
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.257
CH2Cl chloromethyl radical 4 B1 402 -111 -513 -3.632
HClO4 perchloric acid 12 A" 191 111 -80 1.714
BF3+ boron trifluoride cation 5 B2 1791 639 -1152 2.803
FOOF Perfluoroperoxide 5 B 614 889 275 0.691
BCl3+ Boron Trichloride cation 3 E' 1104 664 -440 1.663
SiC2 Silicon dicarbide 3 B2 196 49 -148 4.030
C3 carbon trimer 3 Πu 63 33 -30 1.907
S3 Sulfur trimer 2 A1 281 614 333 0.458
H2S2 Disulfane 4 torsion A 417 313 -104 1.333
SiH2D2 silane-d2 6 B1 2183 1544 -639 1.414
SiH2D2 silane-d2 8 B2 1601 2136 535 0.750
GeF Germanium monofluoride 1 Σ 809 637 -172 1.270
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.262
B4H10 Tetraborane(10) 11 A1 785 566 -219 1.386
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.497
B4H10 Tetraborane(10) 19 A2 662 391 -271 1.693
B4H10 Tetraborane(10) 36 B2 236 350 114 0.675
Cl3- trichloride anion 2 Σu 327 229 -98 1.425
BH3PH3 borane phosphine 12 E 447 356 -91 1.257
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 18 B2 600 471 -129 1.273
B5H9 pentaborane9 22 E 1409 1036 -373 1.360
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.640
H2OH2O water dimer 11 A" 108 156 48 0.690
H2OH2O water dimer 12 A" 88 139 51 0.633
F3- trifluoride anion 2 Σu 550 208 -342 2.640
H2POH Phosphinous acid 9 A" 375 230 -145 1.629
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2276 655 0.712
C2H3NO Nitrosoethylene 11 A' 490 344 -146 1.424
SNO Nitrogen oxide sulfide 3 A' 792 484 -308 1.637
ONNO NO dimer 2 A1 239 440 200 0.544
ONNO NO dimer 3 A1 135 352 218 0.382
ONNO NO dimer 4 torsion A2 117 216 99 0.541
ONNO NO dimer 6 B2 429 774 345 0.554