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' |
2036 |
2036 |
300.98 |
|
|
|
2 |
A' |
1028 |
1028 |
98.35 |
|
|
|
3 |
A' |
856 |
856 |
220.99 |
|
|
|
4 |
A' |
748 |
748 |
6.29 |
|
|
|
5 |
A' |
311 |
311 |
0.20 |
|
|
|
6 |
A" |
365 |
365 |
3.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2672.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2672.1 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.