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 |
2321 |
2205 |
33.58 |
301.61 |
0.02 |
0.04 |
| 2 |
A1 |
1017 |
966 |
209.46 |
1.07 |
0.75 |
0.85 |
| 3 |
A1 |
876 |
831 |
71.73 |
5.30 |
0.25 |
0.40 |
| 4 |
E |
2324 |
2207 |
139.04 |
45.17 |
0.75 |
0.86 |
| 4 |
E |
2324 |
2207 |
139.04 |
45.17 |
0.75 |
0.86 |
| 5 |
E |
994 |
944 |
94.15 |
4.92 |
0.75 |
0.86 |
| 5 |
E |
994 |
944 |
94.15 |
4.92 |
0.75 |
0.86 |
| 6 |
E |
739 |
701 |
57.62 |
4.51 |
0.75 |
0.86 |
| 6 |
E |
739 |
701 |
57.62 |
4.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6163.0 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5853.0 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.