Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)
| 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 |
3708 |
3418 |
29.33 |
|
|
|
| 2 |
A1 |
2627 |
2422 |
106.10 |
|
|
|
| 3 |
A1 |
1698 |
1565 |
85.22 |
|
|
|
| 4 |
A1 |
1396 |
1287 |
79.21 |
|
|
|
| 5 |
A1 |
1186 |
1094 |
1.79 |
|
|
|
| 6 |
A2 |
868 |
800 |
0.00 |
|
|
|
| 7 |
B1 |
1051 |
969 |
33.12 |
|
|
|
| 8 |
B1 |
631 |
582 |
190.65 |
|
|
|
| 9 |
B2 |
3806 |
3509 |
33.93 |
|
|
|
| 10 |
B2 |
2704 |
2492 |
173.12 |
|
|
|
| 11 |
B2 |
1169 |
1078 |
38.13 |
|
|
|
| 12 |
B2 |
761 |
702 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10803.1 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 9958.3 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.