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 |
1261 |
1261 |
441.94 |
|
|
|
2 |
A1 |
552 |
552 |
14.68 |
|
|
|
3 |
A1 |
321 |
321 |
0.04 |
|
|
|
4 |
B1 |
531 |
531 |
0.04 |
|
|
|
5 |
B2 |
927 |
927 |
240.88 |
|
|
|
6 |
B2 |
335 |
335 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1963.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1963.5 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.