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' |
3956 |
3676 |
105.83 |
|
|
|
| 2 |
A' |
1944 |
1806 |
522.16 |
|
|
|
| 3 |
A' |
1515 |
1408 |
348.46 |
|
|
|
| 4 |
A' |
1474 |
1369 |
106.35 |
|
|
|
| 5 |
A' |
1064 |
989 |
151.62 |
|
|
|
| 6 |
A' |
754 |
700 |
1.35 |
|
|
|
| 7 |
A' |
659 |
612 |
11.85 |
|
|
|
| 8 |
A" |
855 |
795 |
20.13 |
|
|
|
| 9 |
A" |
526 |
488 |
172.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6373.5 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5921.6 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.