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 |
1587 |
1587 |
269.67 |
|
|
|
2 |
A1 |
1069 |
1069 |
251.33 |
|
|
|
3 |
A1 |
776 |
776 |
0.52 |
|
|
|
4 |
B1 |
911 |
911 |
35.58 |
|
|
|
5 |
B2 |
2001 |
2001 |
943.83 |
|
|
|
6 |
B2 |
711 |
711 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3527.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3527.4 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.