Vibrational Frequencies calculated at MP2/aug-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 |
A1 |
3131 |
2974 |
14.78 |
144.57 |
0.11 |
0.19 |
| 2 |
A1 |
1462 |
1389 |
1.53 |
6.81 |
0.75 |
0.86 |
| 3 |
A1 |
921 |
874 |
0.04 |
25.96 |
0.10 |
0.18 |
| 4 |
B1 |
970 |
921 |
52.75 |
0.02 |
0.75 |
0.86 |
| 5 |
B2 |
3238 |
3075 |
0.11 |
91.99 |
0.75 |
0.86 |
| 6 |
B2 |
931 |
885 |
4.28 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5326.7 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5058.8 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.