Vibrational Frequencies calculated at MP2/3-21G*
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 |
2379 |
2263 |
42.47 |
154.07 |
0.04 |
0.07 |
2 |
A1 |
1131 |
1076 |
314.39 |
15.97 |
0.62 |
0.76 |
3 |
A1 |
965 |
918 |
10.51 |
6.96 |
0.50 |
0.67 |
4 |
E |
2378 |
2263 |
178.57 |
45.91 |
0.75 |
0.86 |
4 |
E |
2378 |
2263 |
178.57 |
45.91 |
0.75 |
0.86 |
5 |
E |
983 |
935 |
127.32 |
25.96 |
0.75 |
0.86 |
5 |
E |
983 |
935 |
127.32 |
25.96 |
0.75 |
0.86 |
6 |
E |
805 |
766 |
88.31 |
9.68 |
0.75 |
0.86 |
6 |
E |
805 |
766 |
88.31 |
9.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6403.6 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6091.7 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.