Vibrational Frequencies calculated at CISD/6-31G
| 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' |
3293 |
3089 |
3.33 |
|
|
|
| 2 |
A' |
3195 |
2996 |
5.43 |
|
|
|
| 3 |
A' |
2224 |
2086 |
182.03 |
|
|
|
| 4 |
A' |
1539 |
1443 |
0.69 |
|
|
|
| 5 |
A' |
1077 |
1010 |
46.63 |
|
|
|
| 6 |
A' |
959 |
900 |
0.92 |
|
|
|
| 7 |
A' |
796 |
747 |
4.39 |
|
|
|
| 8 |
A" |
959 |
899 |
85.96 |
|
|
|
| 9 |
A" |
857 |
804 |
17.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7449.6 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 6986.3 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.