Vibrational Frequencies calculated at MP2/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1061 |
1006 |
14.97 |
29.72 |
0.18 |
0.30 |
| 2 |
A1 |
478 |
454 |
31.94 |
6.44 |
0.73 |
0.84 |
| 3 |
B2 |
1262 |
1196 |
107.37 |
23.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1400.8 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1327.8 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.