Vibrational Frequencies calculated at MP2/daug-cc-pVDZ
| 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 |
3766 |
3766 |
16.58 |
98.01 |
0.08 |
0.15 |
| 2 |
A |
1407 |
1407 |
0.20 |
6.30 |
0.24 |
0.39 |
| 3 |
A |
886 |
886 |
0.49 |
7.61 |
0.12 |
0.22 |
| 4 |
A |
404 |
404 |
158.85 |
0.89 |
0.74 |
0.85 |
| 5 |
B |
3766 |
3766 |
56.21 |
23.61 |
0.75 |
0.86 |
| 6 |
B |
1316 |
1316 |
110.26 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5771.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5771.9 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.