Vibrational Frequencies calculated at MP2/3-21G
| 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' |
1243 |
1186 |
94.27 |
|
|
|
| 2 |
A' |
778 |
743 |
31.55 |
|
|
|
| 3 |
A' |
584 |
557 |
9.72 |
|
|
|
| 4 |
A' |
437 |
417 |
144.12 |
|
|
|
| 5 |
A' |
229 |
219 |
0.23 |
|
|
|
| 6 |
A" |
298 |
284 |
1.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1784.2 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1703.0 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.