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 |
A1' |
2613 |
2419 |
0.00 |
|
|
|
| 2 |
A2" |
1171 |
1084 |
89.84 |
|
|
|
| 3 |
E' |
2749 |
2545 |
124.17 |
|
|
|
| 3 |
E' |
2749 |
2545 |
124.17 |
|
|
|
| 4 |
E' |
1234 |
1143 |
16.85 |
|
|
|
| 4 |
E' |
1234 |
1143 |
16.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5875.0 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5439.1 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.