Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
3088 |
2941 |
29.03 |
134.63 |
0.04 |
0.07 |
2 |
A1 |
1507 |
1436 |
7.87 |
3.65 |
0.66 |
0.80 |
3 |
A1 |
1105 |
1052 |
93.14 |
4.89 |
0.57 |
0.72 |
4 |
E |
3192 |
3040 |
41.91 |
59.85 |
0.75 |
0.86 |
4 |
E |
3192 |
3040 |
41.91 |
59.85 |
0.75 |
0.86 |
5 |
E |
1503 |
1432 |
2.02 |
13.52 |
0.75 |
0.86 |
5 |
E |
1503 |
1432 |
2.02 |
13.52 |
0.75 |
0.86 |
6 |
E |
1208 |
1150 |
1.95 |
4.78 |
0.75 |
0.86 |
6 |
E |
1208 |
1150 |
1.95 |
4.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8752.5 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8336.7 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.