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 |
A1 |
3708 |
3708 |
0.22 |
|
|
|
2 |
A1 |
1184 |
1184 |
233.62 |
|
|
|
3 |
E |
3840 |
3840 |
0.47 |
|
|
|
3 |
E |
3840 |
3840 |
0.47 |
|
|
|
4 |
E |
1856 |
1856 |
21.96 |
|
|
|
4 |
E |
1856 |
1856 |
21.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8141.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8141.5 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.