Vibrational Frequencies calculated at CCSD=FULL/6-311G*
| 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 |
2946 |
2946 |
54.18 |
|
|
|
| 2 |
A1 |
1831 |
1831 |
81.63 |
|
|
|
| 3 |
A1 |
1567 |
1567 |
7.72 |
|
|
|
| 4 |
B1 |
1198 |
1198 |
3.49 |
|
|
|
| 5 |
B2 |
3013 |
3013 |
136.14 |
|
|
|
| 6 |
B2 |
1295 |
1295 |
14.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5924.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5924.4 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.