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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 mPW1PW91/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
BCl3+ Boron Trichloride cation 3 E' 1104 820 -284 1.347
C3 carbon trimer 3 Πu 63 91 27 0.699
NI3 Nitrogen triiodide 3 E 354 568 214 0.623
CaBr2 Calcium dibromide 3 Πu 72 30 -42 2.376
GeF Germanium monofluoride 1 Σ 809 667 -142 1.213
CH2Cl chloromethyl radical 4 B1 402 237 -165 1.697
CFCl2 dichlorofluoromethyl radical 2 A' 747 609 -138 1.227
C2H3NO Nitrosoethylene 11 A' 490 350 -140 1.401
INO Nitrosyl iodide 2 A' 216 529 313 0.408
INO Nitrosyl iodide 3 A' 470 248 -222 1.895
H2CS- thioformaldehyde anion 4 B1 450 259 -191 1.735
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2383 4.428
C3F6 hexafluoropropene 21 A" 60 39 -21 1.553
CH3CH2CH2CH3 Butane 5 Ag 1442 425 -1017 3.393
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.351
CH3CH2CH2CH3 Butane 36 Bu 271 3123 2852 0.087
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.309
CH2I2 Diiodomethane 3 A1 704 505 -199 1.394
CH2I2 Diiodomethane 4 A1 285 118 -167 2.418
CH2I2 Diiodomethane 7 B1 896 728 -168 1.230
CH2I2 Diiodomethane 9 B2 738 604 -134 1.222
CH3OH Methyl alcohol 12 torsion A" 200 296 96 0.676
S3 Sulfur trimer 2 A1 281 627 346 0.448
XeF4 Xenon tetrafluoride 5 B2u 216 167 -49 1.296
SiH2D2 silane-d2 6 B1 2183 1623 -560 1.345
SiH2D2 silane-d2 8 B2 1601 2246 645 0.713
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 812 -224 1.275
B5H9 pentaborane9 18 B2 600 491 -109 1.221
B5H9 pentaborane9 22 E 1409 1071 -338 1.316
OPCl Phosphorus oxychloride 2 A' 308 511 203 0.603
OPCl Phosphorus oxychloride 3 A' 492 312 -180 1.577
CHFCl Chlorofluoromethyl radical 6 A 540 414 -126 1.306
NH2NN+ hydrazoic acid, protonated 6 A' 489 298 -191 1.639
H2CNCN cyanamide, methylene 3 A' 2208 3092 884 0.714
H2CNCN cyanamide, methylene 4 A' 1621 2337 716 0.694
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.543
ONNO NO dimer 1 A1 1868 426 -1442 4.382
ONNO NO dimer 5 B2 1789 762 -1027 2.346