Vibrational Frequencies calculated at QCISD/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' |
1860 |
1775 |
310.28 |
|
|
|
2 |
A' |
1760 |
1679 |
363.61 |
|
|
|
3 |
A' |
1399 |
1335 |
207.03 |
|
|
|
4 |
A' |
831 |
793 |
32.16 |
|
|
|
5 |
A' |
725 |
692 |
25.77 |
|
|
|
6 |
A' |
321 |
306 |
26.55 |
|
|
|
7 |
A' |
263 |
251 |
2.27 |
|
|
|
8 |
A" |
522 |
498 |
10.72 |
|
|
|
9 |
A" |
144 |
137 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3912.7 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3733.1 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.