Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
| 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 |
2022 |
2022 |
480.62 |
|
|
|
| 2 |
A1 |
1011 |
1011 |
60.79 |
|
|
|
| 3 |
A1 |
599 |
599 |
5.78 |
|
|
|
| 4 |
B1 |
811 |
811 |
40.90 |
|
|
|
| 5 |
B2 |
1315 |
1315 |
415.90 |
|
|
|
| 6 |
B2 |
639 |
639 |
9.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3198.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3198.5 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.