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' |
299 |
299 |
0.00 |
|
|
|
2 |
A2" |
425 |
425 |
7.46 |
|
|
|
3 |
E' |
874 |
874 |
346.14 |
|
|
|
3 |
E' |
874 |
874 |
346.14 |
|
|
|
4 |
E' |
162 |
162 |
0.34 |
|
|
|
4 |
E' |
162 |
162 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1398.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1398.1 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.