Vibrational Frequencies calculated at CCD/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 |
A' |
3745 |
3545 |
68.10 |
|
|
|
| 2 |
A' |
1809 |
1712 |
83.02 |
|
|
|
| 3 |
A' |
1385 |
1311 |
199.53 |
|
|
|
| 4 |
A' |
930 |
881 |
180.00 |
|
|
|
| 5 |
A' |
685 |
649 |
48.15 |
|
|
|
| 6 |
A" |
576 |
545 |
123.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4565.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4321.1 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.