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 |
2363 |
2246 |
62.75 |
160.29 |
0.11 |
0.20 |
| 2 |
A1 |
1024 |
973 |
182.88 |
19.31 |
0.69 |
0.82 |
| 3 |
A1 |
871 |
828 |
72.69 |
4.16 |
0.23 |
0.38 |
| 4 |
A1 |
327 |
310 |
22.56 |
1.03 |
0.74 |
0.85 |
| 5 |
A2 |
774 |
736 |
0.00 |
20.82 |
0.75 |
0.86 |
| 6 |
B1 |
2372 |
2254 |
162.63 |
42.93 |
0.75 |
0.86 |
| 7 |
B1 |
743 |
706 |
170.12 |
6.33 |
0.75 |
0.86 |
| 8 |
B2 |
1040 |
989 |
382.61 |
5.81 |
0.75 |
0.86 |
| 9 |
B2 |
922 |
876 |
7.84 |
8.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5217.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4958.2 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.