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 |
2721 |
2721 |
67.14 |
|
|
|
2 |
A1 |
2156 |
2156 |
128.29 |
|
|
|
3 |
A1 |
1346 |
1346 |
46.13 |
|
|
|
4 |
A1 |
936 |
936 |
7.19 |
|
|
|
5 |
A2 |
880 |
880 |
0.00 |
|
|
|
6 |
B1 |
2828 |
2828 |
124.58 |
|
|
|
7 |
B1 |
1128 |
1128 |
2.93 |
|
|
|
8 |
B2 |
1942 |
1942 |
14.99 |
|
|
|
9 |
B2 |
813 |
813 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7375.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7375.3 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.