Vibrational Frequencies calculated at MP2=FULL/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 |
3602 |
3422 |
24.68 |
101.30 |
0.13 |
0.22 |
| 2 |
A1 |
2620 |
2489 |
96.72 |
93.24 |
0.12 |
0.21 |
| 3 |
A1 |
1747 |
1660 |
71.22 |
4.93 |
0.75 |
0.86 |
| 4 |
A1 |
1377 |
1308 |
66.13 |
7.76 |
0.04 |
0.08 |
| 5 |
A1 |
1182 |
1123 |
0.81 |
19.35 |
0.52 |
0.68 |
| 6 |
A2 |
883 |
839 |
0.00 |
0.79 |
0.75 |
0.86 |
| 7 |
B1 |
1027 |
975 |
67.37 |
1.13 |
0.75 |
0.86 |
| 8 |
B1 |
796 |
756 |
327.06 |
0.40 |
0.75 |
0.86 |
| 9 |
B2 |
3715 |
3529 |
18.24 |
57.27 |
0.75 |
0.86 |
| 10 |
B2 |
2700 |
2566 |
198.76 |
34.81 |
0.75 |
0.86 |
| 11 |
B2 |
1198 |
1139 |
52.00 |
2.01 |
0.75 |
0.86 |
| 12 |
B2 |
781 |
742 |
0.00 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10813.5 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 10273.9 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.