Vibrational Frequencies calculated at CBS-Q
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2067 |
2067 |
304.08 |
|
|
|
2 |
A' |
1014 |
1014 |
277.15 |
|
|
|
3 |
A' |
905 |
905 |
405.20 |
|
|
|
4 |
A' |
513 |
513 |
1.15 |
|
|
|
5 |
A' |
296 |
296 |
0.43 |
|
|
|
6 |
A" |
165 |
165 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2479.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2479.7 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.