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 CCD/cc-pVTZ
Calculated values were scaled by 0.9337.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
HCN+ hydrogen cyanide cation 2 Σ 1800 2546 746 0.707
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.422
NH2CN cyanamide 5 A' 408 634 226 0.644
CH2D2 methane-d2 8 B2 2234 2966 732 0.753
CH2D2 methane-d2 6 B1 3013 2196 -817 1.372
COBr2 Carbonic dibromide 6 B2 512 345 -167 1.486
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.507
CH3 Methyl radical 2 A2" 606 465 -141 1.303
CH3 Methyl radical 2 A2" 606 465 -141 1.303
CH3 Methyl radical 2 A2" 606 465 -141 1.303
CH3 Methyl radical 2 A2" 606 465 -141 1.303
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.293
FOOF Perfluoroperoxide 1 A 1210 969 -241 1.249
AsH3+ Arsine cation 2 A1 452 662 210 0.683
O3 Ozone 3 B2 1042 1566 524 0.665
NO Nitric oxide 1 Σ 1904 2529 625 0.753
C3 carbon trimer 3 Πu 63 99 35 0.643
C3 carbon trimer 3 Πu 63 99 36 0.640
C3 carbon trimer 3 Πu 63 99 35 0.643
C3 carbon trimer 3 Πu 63 99 36 0.640
SO+ sulfur monoxide cation 1 Σ 1360 2500 1140 0.544
N2O3 Dinitrogen trioxide 9 A" 63 130 67 0.483
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SF5Cl sulfur chloropentafluoride 5 B1 625 482 -143 1.297
SF5Cl sulfur chloropentafluoride 7 B2 505 326 -179 1.548
SF5Cl sulfur chloropentafluoride 11 E 397 257 -140 1.545
F3- trifluoride anion 2 Σu 550 280 -270 1.962
H2POH Phosphinous acid 9 A" 375 255 -121 1.473
Mg2 Magnesium diatomic 1 Σg 51 24 -27 2.155
Cl3- trichloride anion 2 Σu 327 208 -119 1.571
ONONO Nitrosyl nitrite 9 B2 380 558 178 0.682