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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 B1B95/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.674
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.220
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.681
CH2I2 Diiodomethane 3 A1 704 505 -199 1.393
CH2I2 Diiodomethane 4 A1 285 116 -169 2.456
CH2I2 Diiodomethane 7 B1 896 723 -173 1.239
CH2I2 Diiodomethane 9 B2 738 606 -132 1.218
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.373
CH3CH2CH2CH3 Butane 5 Ag 1442 419 -1023 3.443
CH3CH2CH2CH3 Butane 8 Ag 1151 851 -300 1.352
CH3CH2CH2CH3 Butane 36 Bu 271 3130 2859 0.087
C3F6 hexafluoropropene 21 A" 60 41 -19 1.450
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2384 4.432
H2CS- thioformaldehyde anion 4 B1 450 242 -208 1.856
CFCl2 dichlorofluoromethyl radical 2 A' 747 608 -139 1.228
CH2Cl chloromethyl radical 4 B1 402 221 -181 1.820
CaBr2 Calcium dibromide 3 Πu 72 30 -42 2.393
BCl3+ Boron Trichloride cation 3 E' 1104 830 -274 1.331
S3 Sulfur trimer 2 A1 281 630 349 0.446
NI3 Nitrogen triiodide 3 E 354 571 217 0.620
XeF4 Xenon tetrafluoride 5 B2u 216 167 -49 1.290
SiH2D2 silane-d2 6 B1 2183 1625 -558 1.343
SiH2D2 silane-d2 8 B2 1601 2249 648 0.712
N(SiH3)3 trisilylamine 18 E' 190 147 -43 1.295
GeF Germanium monofluoride 1 Σ 809 667 -142 1.213
B5H9 pentaborane9 13 B1 240 610 370 0.394
B5H9 pentaborane9 16 B2 1036 815 -221 1.271
B5H9 pentaborane9 18 B2 600 494 -106 1.216
B5H9 pentaborane9 22 E 1409 1071 -338 1.316
OPCl Phosphorus oxychloride 2 A' 308 514 206 0.599
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.574
CHFCl Chlorofluoromethyl radical 6 A 540 412 -128 1.310
NH2NN+ hydrazoic acid, protonated 6 A' 489 299 -190 1.636
H2CNCN cyanamide, methylene 3 A' 2208 3094 886 0.714
H2CNCN cyanamide, methylene 4 A' 1621 2342 721 0.692
C2H3NO Nitrosoethylene 11 A' 490 345 -145 1.419
SNO Nitrogen oxide sulfide 3 A' 792 511 -282 1.551
ONNO NO dimer 2 A1 239 412 173 0.581
ONNO NO dimer 3 A1 135 333 198 0.404
ONNO NO dimer 4 torsion A2 117 238 121 0.492
ONNO NO dimer 6 B2 429 754 324 0.569
INO Nitrosyl iodide 2 A' 216 525 309 0.412
INO Nitrosyl iodide 3 A' 470 244 -226 1.926