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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 MP3=FULL/6-31G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 3017 437 0.855
H2CO+ formaldehyde cation 5 B2 2718 3164 446 0.859
CH3OH Methyl alcohol 12 torsion A" 200 340 140 0.588
HCN+ hydrogen cyanide cation 1 Σ 3050 3751 701 0.813
HCN+ hydrogen cyanide cation 2 Σ 1800 2900 1100 0.621
CH3SCH3+ dimethyl sulfide cation 15 B1 172 142 -30 1.214
C10H8 naphthalene 27 B2g 770 453 -317 1.701
C10H8 naphthalene 28 B2g 461 358 -103 1.288
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 557 -130 1.232
CH3CH2CH2CH3 Butane 5 Ag 1442 437 -1005 3.299
CH3CH2CH2CH3 Butane 8 Ag 1151 877 -274 1.313
CH3CH2CH2CH3 Butane 36 Bu 271 3220 2949 0.084
CHSNH2 thioformamide 12 A" 393 308 -85 1.275
C3F6 hexafluoropropene 21 A" 60 37 -23 1.637
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1087 -304 1.279
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1320 430 0.674
C3O2 Carbon suboxide 7 Πu 61 93 32 0.658
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 722 -2357 4.264
CO+ carbon monoxide cation 1 Σ 2184 2725 541 0.801
C6H6 Benzvalene 10 A1 996 802 -194 1.241
H2CS- thioformaldehyde anion 4 B1 450 -131 -581 -3.448
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 278 -59 1.212
LiOH lithium hydroxide 1 Σ 3688 4152 465 0.888
CH2NH+ Methanimine cation 4 A' 1370 1892 522 0.724
CN Cyano radical 1 Σ 2042 2687 644 0.760
C2H Ethynyl radical 2 Σ 1841 2414 574 0.762
C2H Ethynyl radical 3 torsion Π 372 786 414 0.473
HOCO Hydrocarboxyl radical 1 A' 3316 3816 500 0.869
CH3SO2NH2 methanesulfonamide 15 A" 3320 3756 436 0.884
CHCl2 dichloromethyl radical 4 A' 190 318 128 0.598
CH2Cl chloromethyl radical 4 B1 402 -210 -612 -1.910
HNC+ hydrogen isocyanide cation 2 Σ 2195 2708 513 0.811
HN3+ Hydrazoic acid cation 2 A' 1850 3027 1177 0.611
HOCl+ hypochlorous acid cation 3 A' 830 1260 430 0.659
HeH+ Helium hydride cation 1 Σ 2911 3316 405 0.878
O3 Ozone 3 B2 1042 1804 762 0.578
NO Nitric oxide 1 Σ 1876 3146 1270 0.596
NO2 Nitrogen dioxide 1 A1 1318 8523 7205 0.155
NO2 Nitrogen dioxide 2 A1 750 -1183 -1933 -0.634
NO2 Nitrogen dioxide 3 B2 1618 14222 12604 0.114
AsSe Arsenic monoselenide 1 Σ 280 444 164 0.630
NaO2 Sodium superoxide 3 B2 333 515 182 0.646
Li2O dilithium oxide 3 Πu 112 92 -20 1.218
FO Oxygen monofluoride 1 Σ 1033 1452 419 0.711
C3 carbon trimer 3 Πu 63 124 60 0.512
S3 Sulfur trimer 2 A1 281 603 322 0.466
SiH2D2 silane-d2 6 B1 2183 1699 -484 1.285
SiH2D2 silane-d2 8 B2 1601 2350 749 0.681
PO Phosphorus monoxide 1 Σ 1220 2866 1646 0.426
B5H9 pentaborane9 13 B1 240 650 410 0.369
B5H9 pentaborane9 16 B2 1036 841 -195 1.232
B5H9 pentaborane9 22 E 1409 1152 -257 1.223
CaS Calcium sulfide 1 Σ 459 369 -90 1.242
OPCl Phosphorus oxychloride 2 A' 308 524 216 0.587
OPCl Phosphorus oxychloride 3 A' 492 321 -171 1.534
CHFCl Chlorofluoromethyl radical 6 A 540 415 -125 1.300
NH2NN+ hydrazoic acid, protonated 1 A' 3170 3574 404 0.887
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3714 434 0.883
H2CNCN cyanamide, methylene 3 A' 2208 3202 994 0.689
H2CNCN cyanamide, methylene 4 A' 1621 2423 802 0.669
SNO Nitrogen oxide sulfide 3 A' 792 531 -262 1.493
ONNO NO dimer 3 A1 135 264 130 0.509
ONNO NO dimer 4 torsion A2 117 246 129 0.476
ONNO NO dimer 6 B2 429 651 222 0.659
ClONO chlorine nitrite 4 A' 406 644 238 0.630
ZnCN Zinc monocyanide 3 Π 212 98 -114 2.165
SiH5+ Silane, protonated 1 A' 3694 4149 455 0.890
NSO sulfinyl amidogen 2 A' 1010 813 -197 1.242