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' |
3821 |
3666 |
248.07 |
|
|
|
| 2 |
A' |
2296 |
2203 |
674.45 |
|
|
|
| 3 |
A' |
1300 |
1247 |
16.48 |
|
|
|
| 4 |
A' |
601 |
577 |
367.20 |
|
|
|
| 5 |
A' |
540 |
518 |
83.00 |
|
|
|
| 6 |
A" |
534 |
512 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4545.6 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4361.5 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.