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 |
3181 |
3026 |
4.35 |
77.73 |
0.10 |
0.19 |
2 |
A1 |
1557 |
1481 |
0.05 |
15.69 |
0.74 |
0.85 |
3 |
A1 |
695 |
661 |
14.24 |
12.86 |
0.11 |
0.21 |
4 |
A1 |
289 |
275 |
0.65 |
6.94 |
0.55 |
0.71 |
5 |
A2 |
1247 |
1187 |
0.00 |
15.57 |
0.75 |
0.86 |
6 |
B1 |
3258 |
3100 |
0.00 |
52.81 |
0.75 |
0.86 |
7 |
B1 |
942 |
896 |
2.35 |
3.71 |
0.75 |
0.86 |
8 |
B2 |
1366 |
1300 |
34.94 |
5.36 |
0.75 |
0.86 |
9 |
B2 |
720 |
685 |
120.86 |
6.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6627.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6305.0 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.