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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 MP2=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
CH2D2 methane-d2 6 B1 3013 2292 -721 1.315
CH2D2 methane-d2 8 B2 2234 3096 862 0.722
NH2CN cyanamide 5 A' 408 601 193 0.679
CO+ carbon monoxide cation 1 Σ 2214 2785 571 0.795
CN Cyano radical 1 Σ 2069 2819 750 0.734
C2H+ Ethynyl cation 3 Π 550 794 244 0.692
C2H3+ vinyl cation 2 A1 2217 2950 733 0.752
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.204
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.278
NO Nitric oxide 1 Σ 1904 3074 1169 0.620
CH3 Methyl radical 2 A2" 606 466 -141 1.302
FOOF Perfluoroperoxide 3 A 360 273 -87 1.318
FOOF Perfluoroperoxide 4 A 202 143 -59 1.417
O3 Ozone 3 B2 1042 2134 1091 0.488
O2+ diatomic oxygen cation 1 Σg 1906 1475 -431 1.292
SF5Cl sulfur chloropentafluoride 5 B1 625 479 -146 1.304
SF5Cl sulfur chloropentafluoride 7 B2 505 322 -183 1.568
H2OH2O water dimer 8 A' 103 148 45 0.696
H2OH2O water dimer 12 A" 88 126 38 0.697
C3 carbon trimer 3 Πu 63 176 113 0.360
SF5Cl sulfur chloropentafluoride 11 E 397 259 -138 1.533
H2POH Phosphinous acid 9 A" 375 270 -105 1.389
ONONO Nitrosyl nitrite 9 B2 380 47 -333 8.019