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 |
3811 |
3573 |
51.35 |
|
|
|
| 2 |
A |
3617 |
3392 |
27.17 |
|
|
|
| 3 |
A |
1704 |
1598 |
106.15 |
|
|
|
| 4 |
A |
1657 |
1554 |
101.36 |
|
|
|
| 5 |
A |
1294 |
1214 |
95.30 |
|
|
|
| 6 |
A |
1141 |
1069 |
73.53 |
|
|
|
| 7 |
A |
695 |
652 |
14.15 |
|
|
|
| 8 |
A |
630 |
590 |
7.44 |
|
|
|
| 9 |
A |
390 |
366 |
347.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7469.4 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7003.3 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.