Vibrational Frequencies calculated at MP2=FULL/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' |
2652 |
2498 |
0.00 |
|
|
|
| 2 |
A2" |
1190 |
1122 |
99.85 |
|
|
|
| 3 |
E' |
2795 |
2633 |
123.93 |
|
|
|
| 3 |
E' |
2795 |
2633 |
123.93 |
|
|
|
| 4 |
E' |
1254 |
1182 |
17.99 |
|
|
|
| 4 |
E' |
1254 |
1182 |
17.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5970.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5625.0 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.