Vibrational Frequencies calculated at MP2=FULL/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' |
1772 |
1692 |
8.75 |
|
|
|
| 2 |
A' |
1068 |
1020 |
196.02 |
|
|
|
| 3 |
A' |
745 |
712 |
163.41 |
|
|
|
| 4 |
A' |
689 |
658 |
50.37 |
|
|
|
| 5 |
A' |
510 |
487 |
73.20 |
|
|
|
| 6 |
A' |
365 |
348 |
40.18 |
|
|
|
| 7 |
A' |
222 |
212 |
0.04 |
|
|
|
| 8 |
A" |
604 |
577 |
7.03 |
|
|
|
| 9 |
A" |
100 |
95 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3037.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2900.3 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.