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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 wB97X-D/Def2TZVPP
Calculated values were scaled by 0.9552.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 286 86 0.699
CH3CHO+ acetaldehyde cation 15 A" 145 77 -68 1.895
CH2I2 Diiodomethane 3 A1 704 487 -217 1.446
CH2I2 Diiodomethane 4 A1 285 115 -170 2.473
CH2I2 Diiodomethane 7 B1 896 698 -198 1.283
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.417
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.476
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
C3F6 hexafluoropropene 21 A" 60 34 -26 1.746
C3O2 Carbon suboxide 7 Πu 61 33 -28 1.868
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.609
H2CS- thioformaldehyde anion 4 B1 450 251 -199 1.796
CFCl2 dichlorofluoromethyl radical 2 A' 747 575 -172 1.299
CH2Cl chloromethyl radical 4 B1 402 214 -188 1.877
CH3CHFCH3 2-Fluoropropane 27 A" 243 186 -57 1.309
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.218
BCl3+ Boron Trichloride cation 3 E' 1104 756 -347 1.459
SiC2 Silicon dicarbide 3 B2 196 155 -41 1.263
S3 Sulfur trimer 2 A1 281 605 324 0.464
NI3 Nitrogen triiodide 3 E 354 590 236 0.600
XeF4 Xenon tetrafluoride 5 B2u 216 160 -56 1.347
SiH2D2 silane-d2 6 B1 2183 1546 -637 1.412
SiH2D2 silane-d2 8 B2 1601 2139 538 0.748
Br3- tribromide anion 2 Σu 214 139 -75 1.540
GeF Germanium monofluoride 1 Σ 809 640 -169 1.263
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 786 -250 1.319
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.625
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.631
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.368
NH2NN+ hydrazoic acid, protonated 6 A' 489 307 -182 1.591
H2CNCN cyanamide, methylene 3 A' 2208 2953 745 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2249 628 0.721
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.440
SNO Nitrogen oxide sulfide 3 A' 792 490 -303 1.618
ONNO NO dimer 2 A1 239 403 164 0.594
ONNO NO dimer 3 A1 135 346 212 0.388
ONNO NO dimer 4 torsion A2 117 216 99 0.542
ONNO NO dimer 6 B2 429 746 317 0.576
INO Nitrosyl iodide 2 A' 216 506 290 0.427
INO Nitrosyl iodide 3 A' 470 237 -233 1.985