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 |
A' |
1931 |
1931 |
665.09 |
|
|
|
2 |
A' |
1561 |
1561 |
440.42 |
|
|
|
3 |
A' |
1072 |
1072 |
343.35 |
|
|
|
4 |
A' |
917 |
917 |
11.78 |
|
|
|
5 |
A' |
800 |
800 |
5.81 |
|
|
|
6 |
A' |
467 |
467 |
5.85 |
|
|
|
7 |
A' |
258 |
258 |
2.04 |
|
|
|
8 |
A" |
900 |
900 |
34.56 |
|
|
|
9 |
A" |
115 |
115 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4010.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4010.3 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.