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' |
3936 |
3690 |
118.35 |
|
|
|
| 2 |
A' |
3252 |
3049 |
3.55 |
|
|
|
| 3 |
A' |
1837 |
1723 |
309.67 |
|
|
|
| 4 |
A' |
1429 |
1340 |
0.12 |
|
|
|
| 5 |
A' |
1050 |
985 |
180.18 |
|
|
|
| 6 |
A' |
952 |
893 |
16.53 |
|
|
|
| 7 |
A' |
670 |
629 |
77.90 |
|
|
|
| 8 |
A' |
341 |
320 |
16.32 |
|
|
|
| 9 |
A" |
3339 |
3131 |
0.60 |
|
|
|
| 10 |
A" |
828 |
777 |
47.98 |
|
|
|
| 11 |
A" |
642 |
602 |
93.32 |
|
|
|
| 12 |
A" |
330 |
309 |
1.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9303.0 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8722.5 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.