Vibrational Frequencies calculated at CCD/aug-cc-pVQZ
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 |
2969 |
2969 |
56.32 |
|
|
|
2 |
A1 |
1850 |
1850 |
87.61 |
|
|
|
3 |
A1 |
1558 |
1558 |
10.77 |
|
|
|
4 |
B1 |
1217 |
1217 |
6.63 |
|
|
|
5 |
B2 |
3045 |
3045 |
82.63 |
|
|
|
6 |
B2 |
1291 |
1291 |
13.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5964.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5964.1 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.