Vibrational Frequencies calculated at CISD/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 |
2694 |
2495 |
40.16 |
|
|
|
| 2 |
A1 |
2178 |
2016 |
93.18 |
|
|
|
| 3 |
A1 |
1296 |
1200 |
45.57 |
|
|
|
| 4 |
A1 |
873 |
808 |
17.69 |
|
|
|
| 5 |
A2 |
821 |
760 |
0.00 |
|
|
|
| 6 |
B1 |
2812 |
2603 |
85.22 |
|
|
|
| 7 |
B1 |
1099 |
1018 |
0.84 |
|
|
|
| 8 |
B2 |
2049 |
1897 |
2.89 |
|
|
|
| 9 |
B2 |
793 |
735 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7307.7 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6765.5 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.