Vibrational Frequencies calculated at MP2=FULL/daug-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 |
2320 |
2320 |
34.51 |
301.86 |
0.02 |
0.04 |
| 2 |
A1 |
1007 |
1007 |
204.87 |
1.15 |
0.75 |
0.86 |
| 3 |
A1 |
877 |
877 |
74.65 |
5.43 |
0.24 |
0.39 |
| 4 |
E |
2325 |
2325 |
140.46 |
45.81 |
0.75 |
0.86 |
| 4 |
E |
2325 |
2325 |
140.46 |
45.81 |
0.75 |
0.86 |
| 5 |
E |
986 |
986 |
93.41 |
4.96 |
0.75 |
0.86 |
| 5 |
E |
986 |
986 |
93.41 |
4.96 |
0.75 |
0.86 |
| 6 |
E |
735 |
735 |
57.31 |
4.58 |
0.75 |
0.86 |
| 6 |
E |
735 |
735 |
57.31 |
4.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6147.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6147.1 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.