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' |
3177 |
3177 |
17.16 |
|
|
|
| 2 |
A' |
1216 |
1216 |
96.08 |
|
|
|
| 3 |
A' |
1040 |
1040 |
7.00 |
|
|
|
| 4 |
A' |
563 |
563 |
5.10 |
|
|
|
| 5 |
A" |
1377 |
1377 |
73.32 |
|
|
|
| 6 |
A" |
1236 |
1236 |
225.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4304.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4304.3 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.