Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
1399 |
1314 |
192.94 |
|
|
|
| 2 |
A' |
867 |
814 |
183.40 |
|
|
|
| 3 |
A' |
533 |
500 |
33.79 |
|
|
|
| 4 |
A' |
375 |
352 |
6.62 |
|
|
|
| 5 |
A" |
816 |
766 |
195.72 |
|
|
|
| 6 |
A" |
377 |
354 |
7.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2183.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2049.2 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.