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' |
4132 |
4132 |
49.45 |
|
|
|
2 |
A' |
3729 |
3729 |
2.17 |
|
|
|
3 |
A' |
1873 |
1873 |
21.03 |
|
|
|
4 |
A' |
1571 |
1571 |
33.77 |
|
|
|
5 |
A' |
1279 |
1279 |
181.44 |
|
|
|
6 |
A' |
1125 |
1125 |
17.63 |
|
|
|
7 |
A" |
3818 |
3818 |
0.07 |
|
|
|
8 |
A" |
1489 |
1489 |
0.11 |
|
|
|
9 |
A" |
465 |
465 |
242.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9740.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9740.5 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.