Vibrational Frequencies calculated at MP2/cc-pVTZ
| 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 |
2430 |
2307 |
72.61 |
84.78 |
0.12 |
0.21 |
| 2 |
A1 |
851 |
808 |
78.91 |
5.06 |
0.00 |
0.00 |
| 3 |
A1 |
419 |
398 |
70.82 |
0.66 |
0.64 |
0.78 |
| 4 |
E |
1002 |
951 |
256.56 |
0.32 |
0.75 |
0.86 |
| 4 |
E |
1002 |
951 |
256.56 |
0.32 |
0.75 |
0.86 |
| 5 |
E |
857 |
814 |
24.85 |
5.55 |
0.75 |
0.86 |
| 5 |
E |
857 |
814 |
24.85 |
5.55 |
0.75 |
0.86 |
| 6 |
E |
301 |
286 |
12.16 |
0.48 |
0.75 |
0.86 |
| 6 |
E |
301 |
286 |
12.16 |
0.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4009.5 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3807.0 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.