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 |
A' |
3632 |
3451 |
44.53 |
|
|
|
| 2 |
A' |
3300 |
3135 |
4.88 |
|
|
|
| 3 |
A' |
3171 |
3013 |
1.49 |
|
|
|
| 4 |
A' |
1628 |
1547 |
4.53 |
|
|
|
| 5 |
A' |
1476 |
1403 |
3.99 |
|
|
|
| 6 |
A' |
1304 |
1239 |
79.19 |
|
|
|
| 7 |
A' |
1188 |
1129 |
7.49 |
|
|
|
| 8 |
A' |
747 |
710 |
65.10 |
|
|
|
| 9 |
A' |
495 |
471 |
9.82 |
|
|
|
| 10 |
A" |
1003 |
953 |
51.88 |
|
|
|
| 11 |
A" |
785 |
746 |
1.55 |
|
|
|
| 12 |
A" |
379 |
361 |
202.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9554.3 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9077.5 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.