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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 B1B95/6-311+G(3df,2p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 293 93 0.682
C2H6O2S Dimethyl sulfone 20 B1 262 216 -46 1.213
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.337
CH3CH2CH2CH3 Butane 5 Ag 1442 419 -1023 3.444
CH3CH2CH2CH3 Butane 8 Ag 1151 850 -301 1.355
CH3CH2CH2CH3 Butane 36 Bu 271 3121 2850 0.087
C3F6 hexafluoropropene 21 A" 60 36 -24 1.671
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1052 -339 1.322
C3O2 Carbon suboxide 7 Πu 61 19 -42 3.229
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 692 -2386 4.446
C6H6 Benzvalene 10 A1 996 778 -218 1.281
H2CS- thioformaldehyde anion 4 B1 450 315 -135 1.427
CF2Cl difluorochloromethyl radical 3 A' 599 427 -172 1.402
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.298
LiBr Lithium Bromide 1 Σ 556 -6464 -7020 -0.086
Cl2 Chlorine diatomic 1 Σg 554 8149 7595 0.068
HN3+ Hydrazoic acid cation 2 A' 1850 1063 -787 1.741
HN3+ Hydrazoic acid cation 4 A' 850 0 -850 0.000
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.231
AsSe Arsenic monoselenide 1 Σ 280 426 146 0.658
C3 carbon trimer 3 Πu 63 45 -18 1.401
S3 Sulfur trimer 2 A1 281 628 347 0.447
SiH2D2 silane-d2 6 B1 2183 1625 -558 1.343
SiH2D2 silane-d2 8 B2 1601 2248 647 0.712
N(SiH3)3 trisilylamine 18 E' 190 148 -42 1.286
PF2 Phosphorus difluoride 2 A1 366 -692 -1058 -0.529
Br3- tribromide anion 2 Σu 214 178 -36 1.204
NH4 Ammonium radical 1 A1 2552 3086 534 0.827
GeF Germanium monofluoride 1 Σ 809 656 -153 1.233
B5H9 pentaborane9 13 B1 240 611 371 0.393
B5H9 pentaborane9 16 B2 1036 815 -221 1.271
B5H9 pentaborane9 18 B2 600 492 -108 1.218
B5H9 pentaborane9 22 E 1409 1070 -339 1.316
OPCl Phosphorus oxychloride 3 A' 492 -1563 -2055 -0.315
NH2NN+ hydrazoic acid, protonated 6 A' 489 291 -198 1.678
H2CNCN cyanamide, methylene 3 A' 2208 3089 881 0.715
H2CNCN cyanamide, methylene 4 A' 1621 2340 719 0.693
C2H3NO Nitrosoethylene 11 A' 490 346 -144 1.415
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.547
ONNO NO dimer 2 A1 239 409 169 0.586
ONNO NO dimer 3 A1 135 339 205 0.397
ONNO NO dimer 4 torsion A2 117 236 119 0.495
ONNO NO dimer 6 B2 429 753 324 0.570
SSCl2 Thiothionyl chloride 1 A' 699 532 -167 1.315
SSCl2 Thiothionyl chloride 2 A' 403 321 -82 1.255
SSCl2 Thiothionyl chloride 5 A" 377 234 -143 1.614
SOH+ Sulfur Monoxide, protonated 2 A' 1150 893 -257 1.288