Vibrational Frequencies calculated at CCSD=FULL/daug-cc-pVTZ
| 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' |
3642 |
3642 |
30.60 |
|
|
|
| 2 |
A' |
3522 |
3522 |
0.25 |
|
|
|
| 3 |
A' |
2966 |
2966 |
92.71 |
|
|
|
| 4 |
A' |
1723 |
1723 |
26.97 |
|
|
|
| 5 |
A' |
1462 |
1462 |
21.43 |
|
|
|
| 6 |
A' |
1419 |
1419 |
15.55 |
|
|
|
| 7 |
A' |
1084 |
1084 |
18.30 |
|
|
|
| 8 |
A" |
1168 |
1168 |
11.06 |
|
|
|
| 9 |
A" |
821 |
821 |
151.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8903.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8903.0 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.