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 QCISD/6-31G(2df,p)
Calculated values were scaled by 0.9474.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 214 69 0.678
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.641
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.288
C2H4+ Ethylene cation 4 torsion Au 84 -227 -311 -0.370
HCN+ hydrogen cyanide cation 3 Π 760 1178 418 0.645
CHONH2 formamide 12 torsion A" 289 -127 -416 -2.268
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.559
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 2991 2720 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.454
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 245 -2715 12.104
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 654 -792 2.211
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 742 -702 1.947
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1435 709 0.506
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1438 808 0.438
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2982 2731 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2989 2787 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 109 -2901 27.566
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 734 -2276 4.102
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 947 -312 1.330
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3039 2276 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3059 2936 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.759
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.492
CH2ClCHO chloroacetaldehyde 15 A" 59 159 100 0.370
CHSNH2 thioformamide 12 A" 393 308 -85 1.276
C3F6 hexafluoropropene 21 A" 60 38 -22 1.564
NH2CN cyanamide 5 torsion A' 408 649 241 0.629
C3O2 Carbon suboxide 7 Πu 61 3 -58 21.963
HCNO fulminic acid 5 torsion Π 224 127 -97 1.770
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 677 -2402 4.550
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.307
C6H6 Benzvalene 10 A1 996 746 -250 1.336
H2CS- thioformaldehyde anion 4 B1 450 -169 -619 -2.670
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.274
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.678
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.421
C2H+ Ethynyl cation 3 Π 550 799 249 0.688
CH3 Methyl radical 2 torsion A2" 606 402 -204 1.508
CH2OH Hydroxymethyl radical 9 torsion A 234 420 186 0.557
HCCN cyanomethylene 5 Π 129 -379 -508 -0.340
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
CH2Cl chloromethyl radical 4 B1 402 -194 -596 -2.072
BF3+ boron trifluoride cation 5 B2 1791 412 -1379 4.348
GaF3 Gallium trifluoride 4 E' 192 133 -59 1.440
NF3 Nitrogen trifluoride 1 A1 1032 646 -386 1.598
NF3 Nitrogen trifluoride 2 A1 647 1041 394 0.621
NF3 Nitrogen trifluoride 3 E 907 490 -417 1.853
NF3 Nitrogen trifluoride 4 E 492 970 478 0.507
CaF2 Calcium difluoride 2 A1 120 84 -36 1.434
BCl3+ Boron Trichloride cation 3 E' 1104 689 -415 1.603
N2O3 Dinitrogen trioxide 9 torsion A" 63 139 76 0.453
AsSe Arsenic monoselenide 1 Σ 280 418 138 0.670
SiC2 Silicon dicarbide 3 B2 196 144 -52 1.360
C3 carbon trimer 3 Πu 63 124 61 0.511
TiO Titanium monoxide 1 Σ 1000 731 -269 1.368
SiP Silicon monophosphide 1 Σ 611 1140 529 0.536
SiH2D2 silane-d2 6 B1 2183 1571 -612 1.389
SiH2D2 silane-d2 8 B2 1601 2174 573 0.737
ZnH2 Zinc hydride 3 Πu 633 362 -270 1.745
B4H10 Tetraborane(10) 11 A1 785 546 -239 1.439
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.524
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.673
B4H10 Tetraborane(10) 36 B2 236 342 106 0.691
Cl3- trichloride anion 2 Σu 327 221 -106 1.478
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 779 -257 1.329
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1050 -359 1.341
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.659
H2OH2O water dimer 12 A" 88 58 -30 1.526
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 48 23 -25 2.103
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.388
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2205 584 0.735
SNO Nitrogen oxide sulfide 3 A' 792 483 -309 1.639
ONNO NO dimer 2 A1 239 377 138 0.635
ONNO NO dimer 3 A1 135 337 203 0.399
ONNO NO dimer 4 torsion A2 117 223 106 0.525
ONNO NO dimer 6 B2 429 706 277 0.608
BrOO Bromine dioxide 1 A' 1487 1108 -379 1.342
ZnCN Zinc monocyanide 3 Π 212 143 -69 1.479
ONONO Nitrosyl nitrite 9 B2 380 549 169 0.692