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 |
A |
3248 |
3079 |
10.45 |
92.73 |
0.26 |
0.41 |
| 2 |
A |
1355 |
1284 |
56.87 |
4.78 |
0.72 |
0.84 |
| 3 |
A |
1188 |
1126 |
220.66 |
2.54 |
0.45 |
0.62 |
| 4 |
A |
903 |
856 |
36.83 |
2.22 |
0.73 |
0.84 |
| 5 |
A |
807 |
765 |
59.23 |
8.91 |
0.20 |
0.33 |
| 6 |
A |
417 |
395 |
1.58 |
3.37 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3959.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3752.8 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.