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' |
3211 |
3039 |
8.59 |
|
|
|
| 2 |
A' |
1388 |
1314 |
24.81 |
|
|
|
| 3 |
A' |
1159 |
1097 |
168.52 |
|
|
|
| 4 |
A' |
775 |
734 |
39.27 |
|
|
|
| 5 |
A' |
470 |
444 |
2.19 |
|
|
|
| 6 |
A' |
291 |
275 |
0.30 |
|
|
|
| 7 |
A" |
1344 |
1273 |
69.20 |
|
|
|
| 8 |
A" |
868 |
821 |
209.27 |
|
|
|
| 9 |
A" |
377 |
357 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4941.8 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4677.4 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.