Vibrational Frequencies calculated at MP2/6-311G*
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 |
3092 |
2939 |
28.05 |
117.88 |
0.04 |
0.08 |
2 |
A1 |
1546 |
1469 |
4.59 |
4.52 |
0.74 |
0.85 |
3 |
A1 |
1099 |
1044 |
96.01 |
5.27 |
0.56 |
0.72 |
4 |
E |
3194 |
3036 |
41.48 |
52.88 |
0.75 |
0.86 |
4 |
E |
3194 |
3036 |
41.48 |
52.88 |
0.75 |
0.86 |
5 |
E |
1545 |
1469 |
3.75 |
12.87 |
0.75 |
0.86 |
5 |
E |
1545 |
1469 |
3.75 |
12.87 |
0.75 |
0.86 |
6 |
E |
1229 |
1168 |
1.00 |
6.26 |
0.75 |
0.86 |
6 |
E |
1229 |
1168 |
1.00 |
6.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8837.3 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8398.1 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.