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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 MP2/cc-pVQZ
Calculated values were scaled by 0.9484.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -143 -227 -0.588
HCN+ hydrogen cyanide cation 1 Σ 3050 3520 470 0.866
HCN+ hydrogen cyanide cation 2 Σ 1800 2697 897 0.667
CHONH2 formamide 12 torsion A" 289 149 -140 1.939
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.555
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 30 Bu 1461 2912 1451 0.502
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
HCNO fulminic acid 5 torsion Π 224 -295 -519 -0.759
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.664
CO+ carbon monoxide cation 1 Σ 2184 2738 554 0.798
H2CS- thioformaldehyde anion 4 B1 450 264 -186 1.701
CH2NH+ Methanimine cation 4 A' 1370 1804 434 0.759
CN Cyano radical 1 Σ 2042 2766 724 0.738
C2H Ethynyl radical 2 Σ 1841 2408 568 0.764
C2H Ethynyl radical 3 torsion Π 372 782 411 0.475
CH3 Methyl radical 2 torsion A2" 606 475 -132 1.277
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.567
HCCN cyanomethylene 5 Π 129 -470 -599 -0.274
CH2Cl chloromethyl radical 4 B1 402 54 -348 7.425
HNC+ hydrogen isocyanide cation 2 Σ 2195 2695 500 0.815
O2+ diatomic oxygen cation 1 Σg 1873 1449 -424 1.293
HN3+ Hydrazoic acid cation 2 A' 1850 3124 1274 0.592
FOOF Perfluoroperoxide 3 A 360 279 -81 1.289
FOOF Perfluoroperoxide 4 torsion A 202 143 -59 1.408
O3 Ozone 3 B2 1042 2097 1055 0.497
NO Nitric oxide 1 Σ 1876 3072 1196 0.611
NO2 Nitrogen dioxide 3 B2 1618 6867 5249 0.236
AsSe Arsenic monoselenide 1 Σ 280 418 138 0.670
GaO Gallium monoxide 1 Σ 755 591 -164 1.277
NaO2 Sodium superoxide 3 B2 333 687 354 0.485
VO Vanadium monoxide 1 Σ 1002 2052 1051 0.488
FO Oxygen monofluoride 1 Σ 1033 2538 1505 0.407
C3 carbon trimer 3 Πu 63 150 86 0.423
LiO2 Lithium dioxide 3 B2 509 861 352 0.591
SiP Silicon monophosphide 1 Σ 611 1052 441 0.581
SiH2D2 silane-d2 6 B1 2183 1582 -601 1.380
SiH2D2 silane-d2 8 B2 1601 2189 588 0.731
AlO Aluminum monoxide 1 Σ 965 652 -314 1.481
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.377
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.567
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.638
B4H10 Tetraborane(10) 36 B2 236 350 114 0.674
B5H9 pentaborane9 13 B1 240 589 349 0.408
B5H9 pentaborane9 16 B2 1036 773 -263 1.341
B5H9 pentaborane9 18 B2 600 470 -130 1.278
B5H9 pentaborane9 22 E 1409 1030 -379 1.368
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.691
NCO isocyanato radical 1 Σ 1921 2349 427 0.818
H2POH Phosphinous acid 9 A" 375 263 -112 1.427
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.366
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2069 448 0.784
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.548
ONNO NO dimer 3 A1 135 321 187 0.419
ONNO NO dimer 4 torsion A2 117 274 157 0.426
NSO sulfinyl amidogen 3 A' 300 196 -104 1.527