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' |
3224 |
3022 |
14.00 |
|
|
|
| 2 |
A' |
1546 |
1449 |
13.03 |
|
|
|
| 3 |
A' |
1219 |
1143 |
101.00 |
|
|
|
| 4 |
A' |
734 |
689 |
22.41 |
|
|
|
| 5 |
A" |
3375 |
3164 |
22.01 |
|
|
|
| 6 |
A" |
1214 |
1138 |
9.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5655.7 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5302.8 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.