Vibrational Frequencies calculated at CISD/6-311G*
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' |
3288 |
3043 |
9.35 |
|
|
|
2 |
A' |
1434 |
1327 |
29.23 |
|
|
|
3 |
A' |
1189 |
1100 |
211.21 |
|
|
|
4 |
A' |
787 |
728 |
42.60 |
|
|
|
5 |
A' |
485 |
449 |
1.89 |
|
|
|
6 |
A' |
299 |
277 |
0.13 |
|
|
|
7 |
A" |
1372 |
1270 |
78.96 |
|
|
|
8 |
A" |
882 |
816 |
254.03 |
|
|
|
9 |
A" |
395 |
365 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5065.9 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4687.5 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.