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 |
A1' |
2629 |
2468 |
0.00 |
|
|
|
| 2 |
A2" |
1179 |
1106 |
90.97 |
|
|
|
| 3 |
E' |
2770 |
2600 |
118.86 |
|
|
|
| 3 |
E' |
2770 |
2600 |
118.86 |
|
|
|
| 4 |
E' |
1239 |
1163 |
16.35 |
|
|
|
| 4 |
E' |
1239 |
1163 |
16.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5913.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5550.2 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.