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 |
2098 |
1943 |
479.07 |
|
|
|
2 |
A1 |
1036 |
959 |
53.68 |
|
|
|
3 |
A1 |
597 |
553 |
6.22 |
|
|
|
4 |
B1 |
814 |
753 |
49.68 |
|
|
|
5 |
B2 |
1381 |
1278 |
429.00 |
|
|
|
6 |
B2 |
645 |
598 |
12.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3285.1 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3041.3 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.