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 |
2079 |
2079 |
490.18 |
|
|
|
2 |
A1 |
472 |
472 |
6.62 |
|
|
|
3 |
A1 |
199 |
199 |
0.11 |
|
|
|
4 |
B1 |
580 |
580 |
10.64 |
|
|
|
5 |
B2 |
864 |
864 |
548.96 |
|
|
|
6 |
B2 |
397 |
397 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2295.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2295.4 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.