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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 TPSSh/cc-pVQZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.665
CH3SCH3+ dimethyl sulfide cation 15 B1 172 124 -48 1.384
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.494
CH3CH2CH2CH3 Butane 8 Ag 1151 837 -314 1.376
CH3CH2CH2CH3 Butane 36 Bu 271 3083 2812 0.088
C3O2 Carbon suboxide 7 Πu 61 49 -12 1.256
HCNO fulminic acid 5 torsion Π 224 -61 -285 -3.654
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 686 -2393 4.486
H2CS- thioformaldehyde anion 4 B1 450 176 -274 2.550
CFCl2 dichlorofluoromethyl radical 2 A' 747 595 -152 1.255
CH2Cl chloromethyl radical 4 B1 402 95 -307 4.229
BCl3+ Boron Trichloride cation 3 E' 1104 826 -278 1.337
N2O4 Dinitrogen tetroxide 9 B2u 265 203 -62 1.306
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.682
Li2O dilithium oxide 3 Πu 112 92 -20 1.218
C3 carbon trimer 3 Πu 63 46 -17 1.380
S3 Sulfur trimer 2 A1 281 602 321 0.467
SiH2D2 silane-d2 6 B1 2183 1629 -554 1.340
SiH2D2 silane-d2 8 B2 1601 2254 653 0.710
N(SiH3)3 trisilylamine 18 E' 190 154 -36 1.236
GeF Germanium monofluoride 1 Σ 809 657 -152 1.231
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.625
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.626
H2OH2O water dimer 8 A' 103 169 66 0.610
H2OH2O water dimer 11 A" 108 159 51 0.677
CHFCl Chlorofluoromethyl radical 6 A 540 401 -139 1.348
H2CNCN cyanamide, methylene 3 A' 2208 3063 855 0.721
H2CNCN cyanamide, methylene 4 A' 1621 2270 649 0.714
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.453
SNO Nitrogen oxide sulfide 3 A' 792 508 -284 1.558
ONNO NO dimer 2 A1 239 416 176 0.576
ONNO NO dimer 3 A1 135 297 162 0.453
ONNO NO dimer 4 torsion A2 117 242 125 0.483
ONNO NO dimer 6 B2 429 711 282 0.604
AlNC Aluminum isocyanide 3 Π 100 82 -18 1.218