Vibrational Frequencies calculated at CID/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' |
1927 |
1790 |
494.95 |
|
|
|
| 2 |
A' |
1477 |
1373 |
370.76 |
|
|
|
| 3 |
A' |
972 |
904 |
350.78 |
|
|
|
| 4 |
A' |
857 |
796 |
5.38 |
|
|
|
| 5 |
A' |
744 |
691 |
18.58 |
|
|
|
| 6 |
A' |
441 |
410 |
1.99 |
|
|
|
| 7 |
A' |
244 |
227 |
0.81 |
|
|
|
| 8 |
A" |
835 |
775 |
22.47 |
|
|
|
| 9 |
A" |
109 |
101 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3803.0 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3533.4 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.