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' |
3510 |
3510 |
10.82 |
|
|
|
| 2 |
A' |
3197 |
3197 |
5.02 |
|
|
|
| 3 |
A' |
2120 |
2120 |
295.01 |
|
|
|
| 4 |
A' |
1462 |
1462 |
2.33 |
|
|
|
| 5 |
A' |
1153 |
1153 |
31.28 |
|
|
|
| 6 |
A' |
1072 |
1072 |
173.45 |
|
|
|
| 7 |
A' |
727 |
727 |
88.46 |
|
|
|
| 8 |
A' |
462 |
462 |
20.15 |
|
|
|
| 9 |
A" |
3295 |
3295 |
0.02 |
|
|
|
| 10 |
A" |
1015 |
1015 |
0.03 |
|
|
|
| 11 |
A" |
931 |
931 |
50.70 |
|
|
|
| 12 |
A" |
413 |
413 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9678.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9678.3 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.