Vibrational Frequencies calculated at CCSD=FULL/CEP-121G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2952 |
2952 |
60.25 |
|
|
|
| 2 |
A1 |
1779 |
1779 |
80.16 |
|
|
|
| 3 |
A1 |
1552 |
1552 |
9.42 |
|
|
|
| 4 |
B1 |
1193 |
1193 |
4.32 |
|
|
|
| 5 |
B2 |
3032 |
3032 |
127.81 |
|
|
|
| 6 |
B2 |
1275 |
1275 |
11.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5891.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5891.0 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.