return to home page

XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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 CCSD(T)/cc-pVTZ
Calculated values were scaled by 0.9748.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.216
CH3OH Methyl alcohol 12 A" 200 297 97 0.674
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
CH3OH Methyl alcohol 12 A" 200 297 97 0.674
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
CH2D2 methane-d2 6 B1 3013 2275 -738 1.324
CH2D2 methane-d2 8 B2 2234 3075 841 0.726
COBr2 Carbonic dibromide 4 B1 757 509 -248 1.486
COBr2 Carbonic dibromide 6 B2 512 345 -167 1.482
GeH3CH3 methyl germane 11 E 848 3057 2209 0.277
GeH3CH3 methyl germane 12 E 506 1434 928 0.353
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH3 Methyl radical 2 A2" 606 484 -122 1.252
C2H3+ vinyl cation 2 A1 2217 3290 1073 0.674
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.296
AsH3+ Arsine cation 2 A1 452 681 229 0.664
NO2 Nitrogen dioxide 1 A1 1318 2626 1308 0.502
NO2 Nitrogen dioxide 2 A1 750 2397 1647 0.313
NO2 Nitrogen dioxide 3 B2 1618 2859 1241 0.566
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.521
SF5Cl sulfur chloropentafluoride 3 A1 602 394 -208 1.528
SF5Cl sulfur chloropentafluoride 8 E 909 629 -280 1.446
Cl3- trichloride anion 2 Σu 327 267 -60 1.226
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279
GeH2 germylene 1 A1 1856 921 -935 2.016
GeH2 germylene 2 A1 916 1938 1022 0.473