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' |
1813 |
1736 |
380.16 |
|
|
|
2 |
A' |
1377 |
1318 |
274.69 |
|
|
|
3 |
A' |
857 |
820 |
225.33 |
|
|
|
4 |
A' |
815 |
780 |
0.00 |
|
|
|
5 |
A' |
639 |
612 |
38.06 |
|
|
|
6 |
A' |
466 |
446 |
2.19 |
|
|
|
7 |
A' |
270 |
259 |
0.03 |
|
|
|
8 |
A" |
755 |
722 |
15.77 |
|
|
|
9 |
A" |
120 |
115 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3555.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3404.2 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.