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 CCD/6-31G(2df,p)
Calculated values were scaled by 0.9472.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 213 68 0.680
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.269
C2H4+ Ethylene cation 4 torsion Au 84 166 82 0.507
HCN+ hydrogen cyanide cation 2 Σ 1800 2616 816 0.688
CHONH2 formamide 12 torsion A" 289 -117 -406 -2.464
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.553
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.407
CH3CH2CH2CH3 Butane 30 Bu 1461 2928 1467 0.499
CH3CH2CH2CH3 Butane 36 Bu 271 3006 2735 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 193 -2767 15.353
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 246 -2714 12.025
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 665 -781 2.175
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 753 -691 1.919
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1438 712 0.505
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1442 812 0.437
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2991 2740 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2998 2796 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.415
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 735 -2275 4.095
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 950 -309 1.325
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3048 2285 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3068 2945 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.756
CH2ClCHO chloroacetaldehyde 15 torsion A 27 61 34 0.442
CH2ClCHO chloroacetaldehyde 15 A" 59 159 100 0.370
C3F6 hexafluoropropene 21 A" 60 39 -21 1.550
NH2CN cyanamide 5 torsion A' 408 653 245 0.625
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1015 -376 1.371
C3H6O Oxetane 18 B1 90 4 -85 20.361
C3O2 Carbon suboxide 7 Πu 61 -24 -85 -2.534
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 680 -2398 4.525
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.303
CO+ carbon monoxide cation 1 Σ 2184 2587 403 0.844
H2CS- thioformaldehyde anion 4 B1 450 -111 -561 -4.036
CaO Calcium monoxide 1 Σ 723 441 -281 1.637
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.437
CH2NH+ Methanimine cation 4 A' 1370 1771 401 0.774
CN Cyano radical 1 Σ 2042 2552 510 0.800
C2H Ethynyl radical 2 Σ 1841 2288 447 0.804
C2H Ethynyl radical 3 torsion Π 372 783 411 0.475
C2H+ Ethynyl cation 3 Π 550 801 251 0.686
CH3 Methyl radical 2 torsion A2" 606 402 -205 1.510
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.567
HCCN cyanomethylene 5 Π 129 -354 -483 -0.364
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
CH2Cl chloromethyl radical 4 B1 402 -193 -595 -2.085
BF3+ boron trifluoride cation 5 B2 1791 3518 1727 0.509
HN3+ Hydrazoic acid cation 2 A' 1850 2790 940 0.663
GaF3 Gallium trifluoride 4 E' 192 135 -57 1.420
NF3 Nitrogen trifluoride 1 A1 1032 659 -373 1.566
NF3 Nitrogen trifluoride 2 A1 647 1062 415 0.609
NF3 Nitrogen trifluoride 3 E 907 500 -407 1.814
NF3 Nitrogen trifluoride 4 E 492 1002 510 0.491
CaF2 Calcium difluoride 2 A1 120 84 -36 1.421
O3 Ozone 3 B2 1042 1629 586 0.640
OClO Chlorine dioxide 3 B2 1110 1862 751 0.596
NO Nitric oxide 1 Σ 1876 2668 792 0.703
NO2 Nitrogen dioxide 3 B2 1618 2030 412 0.797
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.449
AsSe Arsenic monoselenide 1 Σ 280 464 184 0.604
VO Vanadium monoxide 1 Σ 1002 1841 839 0.544
SiC2 Silicon dicarbide 3 B2 196 -77 -274 -2.543
C3 carbon trimer 3 Πu 63 162 99 0.391
S3 Sulfur trimer 2 A1 281 596 315 0.471
SiH2D2 silane-d2 6 B1 2183 1577 -606 1.384
SiH2D2 silane-d2 8 B2 1601 2182 581 0.734
ZnH2 Zinc hydride 3 Πu 633 382 -251 1.657
B4H10 Tetraborane(10) 11 A1 785 550 -235 1.428
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.529
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.663
B4H10 Tetraborane(10) 36 B2 236 344 108 0.686
Cl3- trichloride anion 2 Σu 327 220 -107 1.486
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 783 -253 1.323
B5H9 pentaborane9 18 B2 600 463 -137 1.295
B5H9 pentaborane9 22 E 1409 1054 -355 1.336
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.623
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.633
H2OH2O water dimer 12 A" 88 69 -19 1.274
F3- trifluoride anion 2 Σu 550 406 -144 1.356
H2POH Phosphinous acid 9 A" 375 264 -112 1.424
Mg2 Magnesium diatomic 1 Σg 48 25 -23 1.941
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.376
ZnCH3 Zinc monomethyl 6 E 315 583 268 0.541
H2CNCN cyanamide, methylene 3 A' 2208 2980 772 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2243 622 0.723
SNO Nitrogen oxide sulfide 1 A' 1527 492 -1035 3.102
ONNO NO dimer 2 A1 239 369 129 0.649
ONNO NO dimer 3 A1 135 332 198 0.405
ONNO NO dimer 4 torsion A2 117 233 116 0.501
ONNO NO dimer 6 B2 429 710 280 0.605
ClONO chlorine nitrite 4 A' 406 600 194 0.677
ZnCN Zinc monocyanide 3 Π 212 139 -73 1.523
ONONO Nitrosyl nitrite 9 B2 380 593 213 0.641