Vibrational Frequencies calculated at CCSD/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' |
3682 |
3434 |
15.82 |
|
|
|
| 2 |
A' |
3534 |
3295 |
1.40 |
|
|
|
| 3 |
A' |
2964 |
2764 |
145.23 |
|
|
|
| 4 |
A' |
1750 |
1632 |
17.25 |
|
|
|
| 5 |
A' |
1456 |
1358 |
20.12 |
|
|
|
| 6 |
A' |
1441 |
1344 |
18.78 |
|
|
|
| 7 |
A' |
1093 |
1019 |
18.08 |
|
|
|
| 8 |
A" |
1175 |
1096 |
10.07 |
|
|
|
| 9 |
A" |
802 |
748 |
199.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8947.6 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8344.6 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.