Vibrational Frequencies calculated at CISD/3-21G
| 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' |
2461 |
2317 |
6.42 |
|
|
|
| 2 |
A' |
2333 |
2196 |
0.00 |
|
|
|
| 3 |
A' |
1005 |
946 |
21.95 |
|
|
|
| 4 |
A' |
649 |
611 |
3.98 |
|
|
|
| 5 |
A' |
419 |
394 |
4.39 |
|
|
|
| 6 |
A" |
455 |
428 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3660.9 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 3446.0 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.