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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=FULL/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 304 104 0.657
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.683
HCN+ hydrogen cyanide cation 1 Σ 3050 3708 658 0.822
HCN+ hydrogen cyanide cation 2 Σ 1800 2849 1049 0.632
CH2I2 Diiodomethane 3 A1 704 521 -183 1.350
CH2I2 Diiodomethane 4 A1 285 122 -163 2.337
CH2I2 Diiodomethane 7 B1 896 735 -161 1.219
CH3CH2CH2CH3 Butane 5 Ag 1442 427 -1015 3.373
CH3CH2CH2CH3 Butane 8 Ag 1151 862 -289 1.335
CH3CH2CH2CH3 Butane 30 Bu 1461 3073 1612 0.475
CH3CH2CH2CH3 Butane 36 Bu 271 3162 2891 0.086
CHSNH2 thioformamide 12 A" 393 299 -94 1.313
C3F6 hexafluoropropene 21 A" 60 39 -21 1.523
C3O2 Carbon suboxide 7 Πu 61 91 30 0.673
HCNO fulminic acid 5 torsion Π 224 -258 -482 -0.868
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 712 -2366 4.322
CO+ carbon monoxide cation 1 Σ 2184 2875 691 0.760
H2CS- thioformaldehyde anion 4 B1 450 274 -176 1.640
CF2I2 difluorodiiodomethane 7 B1 200 288 88 0.695
CH2NH+ Methanimine cation 4 A' 1370 1898 528 0.722
CN Cyano radical 1 Σ 2042 2902 859 0.704
CH3 Methyl radical 2 torsion A2" 606 494 -113 1.229
CH2Cl chloromethyl radical 4 B1 402 147 -255 2.729
HNC+ hydrogen isocyanide cation 2 Σ 2195 2830 635 0.776
TeO2 Tellurium Dioxide 1 A1 823 276 -547 2.987
HN3+ Hydrazoic acid cation 2 A' 1850 3291 1441 0.562
CaBr2 Calcium dibromide 3 Πu 72 39 -33 1.827
OClO Chlorine dioxide 3 B2 1110 1782 672 0.623
NO Nitric oxide 1 Σ 1876 3261 1385 0.575
NO2 Nitrogen dioxide 3 B2 1618 6047 4429 0.268
BCl3+ Boron Trichloride cation 3 E' 1104 1554 451 0.710
GaO Gallium monoxide 1 Σ 755 625 -130 1.209
NaO2 Sodium superoxide 3 B2 333 705 372 0.472
C3 carbon trimer 3 Πu 63 195 132 0.325
LiO2 Lithium dioxide 3 B2 509 991 482 0.513
NI3 Nitrogen triiodide 3 E 354 565 211 0.627
XeF4 Xenon tetrafluoride 5 B2u 216 168 -48 1.288
SiH2D2 silane-d2 6 B1 2183 1676 -507 1.302
SiH2D2 silane-d2 8 B2 1601 2319 718 0.690
BrO+ Bromine monoxide cation 1 Σ 840 1260 420 0.667
B5H9 pentaborane9 13 B1 240 623 383 0.385
B5H9 pentaborane9 16 B2 1036 825 -211 1.255
B5H9 pentaborane9 18 B2 600 495 -105 1.212
B5H9 pentaborane9 22 E 1409 1089 -320 1.294
OPCl Phosphorus oxychloride 2 A' 308 512 204 0.601
OPCl Phosphorus oxychloride 3 A' 492 309 -183 1.594
NCO isocyanato radical 1 Σ 1921 2465 544 0.779
CHFCl Chlorofluoromethyl radical 6 A 540 419 -121 1.290
H2CNCN cyanamide, methylene 3 A' 2208 3126 918 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2186 565 0.742
SNO Nitrogen oxide sulfide 3 A' 792 536 -256 1.477
ONNO NO dimer 3 A1 135 332 197 0.406
ONNO NO dimer 4 torsion A2 117 286 169 0.410
ONNO NO dimer 6 B2 429 646 217 0.664
INO Nitrosyl iodide 2 A' 216 496 280 0.435
INO Nitrosyl iodide 3 A' 470 235 -235 1.998