Vibrational Frequencies calculated at MP2/aug-cc-pV(T+d)Z
| 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 |
2313 |
2313 |
34.37 |
303.48 |
0.02 |
0.04 |
| 2 |
A1 |
1017 |
1017 |
206.92 |
1.07 |
0.74 |
0.85 |
| 3 |
A1 |
870 |
870 |
75.84 |
5.17 |
0.26 |
0.41 |
| 4 |
E |
2315 |
2315 |
143.14 |
45.10 |
0.75 |
0.86 |
| 4 |
E |
2315 |
2315 |
143.14 |
45.10 |
0.75 |
0.86 |
| 5 |
E |
995 |
995 |
94.52 |
4.81 |
0.75 |
0.86 |
| 5 |
E |
995 |
995 |
94.52 |
4.81 |
0.75 |
0.86 |
| 6 |
E |
741 |
741 |
58.06 |
4.41 |
0.75 |
0.86 |
| 6 |
E |
741 |
741 |
58.06 |
4.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6150.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6150.0 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.