Vibrational Frequencies calculated at MP2/CEP-121G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1594 |
1556 |
7996.12 |
1653424.00 |
0.34 |
0.50 |
| 2 |
A' |
951 |
928 |
498.27 |
844321.70 |
0.33 |
0.50 |
| 3 |
A' |
315 |
308 |
36.76 |
780.27 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1430.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1395.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.