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' |
1456 |
1456 |
267.13 |
|
|
|
2 |
A' |
922 |
922 |
232.94 |
|
|
|
3 |
A' |
592 |
592 |
52.14 |
|
|
|
4 |
A' |
417 |
417 |
9.99 |
|
|
|
5 |
A" |
868 |
868 |
243.76 |
|
|
|
6 |
A" |
430 |
430 |
10.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2342.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2342.4 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.