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' |
3714 |
3515 |
95.87 |
|
|
|
| 2 |
A' |
1893 |
1791 |
395.15 |
|
|
|
| 3 |
A' |
1444 |
1367 |
276.57 |
|
|
|
| 4 |
A' |
1406 |
1331 |
97.83 |
|
|
|
| 5 |
A' |
983 |
930 |
146.27 |
|
|
|
| 6 |
A' |
695 |
658 |
0.48 |
|
|
|
| 7 |
A' |
606 |
574 |
11.12 |
|
|
|
| 8 |
A" |
790 |
748 |
16.79 |
|
|
|
| 9 |
A" |
502 |
475 |
147.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6016.6 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5694.7 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.