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' |
446 |
418 |
0.00 |
|
|
|
| 2 |
A2" |
458 |
430 |
17.73 |
|
|
|
| 3 |
E' |
920 |
862 |
350.38 |
|
|
|
| 3 |
E' |
920 |
862 |
350.38 |
|
|
|
| 4 |
E' |
264 |
247 |
1.79 |
|
|
|
| 4 |
E' |
264 |
247 |
1.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1635.5 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1533.8 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.