Vibrational Frequencies calculated at CCSD/6-311G**
| 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' |
3231 |
3231 |
6.61 |
|
|
|
| 2 |
A' |
3111 |
3111 |
13.46 |
|
|
|
| 3 |
A' |
2321 |
2321 |
16.89 |
|
|
|
| 4 |
A' |
1708 |
1708 |
22.27 |
|
|
|
| 5 |
A' |
1516 |
1516 |
13.45 |
|
|
|
| 6 |
A' |
1246 |
1246 |
8.59 |
|
|
|
| 7 |
A' |
941 |
941 |
5.00 |
|
|
|
| 8 |
A' |
632 |
632 |
2.78 |
|
|
|
| 9 |
A' |
255 |
255 |
5.78 |
|
|
|
| 10 |
A" |
1099 |
1099 |
17.63 |
|
|
|
| 11 |
A" |
781 |
781 |
0.89 |
|
|
|
| 12 |
A" |
371 |
371 |
9.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8605.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8605.2 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.