Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
2327 |
2198 |
32.01 |
175.02 |
0.04 |
0.07 |
2 |
A1 |
1041 |
984 |
229.58 |
4.02 |
0.67 |
0.81 |
3 |
A1 |
895 |
846 |
40.97 |
5.00 |
0.29 |
0.45 |
4 |
E |
2330 |
2201 |
141.69 |
44.55 |
0.75 |
0.86 |
4 |
E |
2330 |
2201 |
141.69 |
44.55 |
0.75 |
0.86 |
5 |
E |
1003 |
947 |
96.83 |
11.70 |
0.75 |
0.86 |
5 |
E |
1003 |
947 |
96.83 |
11.70 |
0.75 |
0.86 |
6 |
E |
749 |
707 |
60.77 |
7.04 |
0.75 |
0.86 |
6 |
E |
749 |
707 |
60.77 |
7.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6213.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5868.7 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.