Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
Σ |
3911 |
3719 |
190.72 |
|
|
|
| 2 |
Σ |
2881 |
2740 |
16.20 |
|
|
|
| 3 |
Σ |
1855 |
1764 |
50.03 |
|
|
|
| 4 |
Π |
786 |
747 |
0.27 |
|
|
|
| 4 |
Π |
786 |
747 |
0.27 |
|
|
|
| 5 |
Π |
510 |
485 |
115.63 |
|
|
|
| 5 |
Π |
510 |
485 |
115.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5618.9 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5343.6 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.