Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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' |
3038 |
2882 |
94.63 |
196.59 |
0.31 |
0.48 |
| 2 |
A' |
1587 |
1505 |
37.64 |
6.57 |
0.41 |
0.58 |
| 3 |
A' |
1493 |
1416 |
8.01 |
9.22 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3059.1 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2901.3 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.