Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ
| 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' |
3171 |
3171 |
34.05 |
|
|
|
| 2 |
A' |
1198 |
1198 |
95.95 |
|
|
|
| 3 |
A' |
1042 |
1042 |
12.07 |
|
|
|
| 4 |
A' |
555 |
555 |
5.73 |
|
|
|
| 5 |
A" |
1383 |
1383 |
113.55 |
|
|
|
| 6 |
A" |
1232 |
1232 |
177.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4290.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4290.3 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.