Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
3193 |
3011 |
8.17 |
85.04 |
0.10 |
0.19 |
| 2 |
A1 |
1530 |
1443 |
0.05 |
13.33 |
0.74 |
0.85 |
| 3 |
A1 |
753 |
710 |
13.78 |
11.65 |
0.11 |
0.20 |
| 4 |
A1 |
300 |
283 |
0.66 |
6.14 |
0.56 |
0.72 |
| 5 |
A2 |
1246 |
1175 |
0.00 |
13.55 |
0.75 |
0.86 |
| 6 |
B1 |
3275 |
3089 |
0.22 |
57.32 |
0.75 |
0.86 |
| 7 |
B1 |
952 |
898 |
1.91 |
3.58 |
0.75 |
0.86 |
| 8 |
B2 |
1377 |
1299 |
51.21 |
5.64 |
0.75 |
0.86 |
| 9 |
B2 |
816 |
770 |
122.51 |
5.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6721.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 6338.1 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.