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' |
3327 |
3177 |
3.09 |
|
|
|
| 2 |
A' |
1830 |
1747 |
45.21 |
|
|
|
| 3 |
A' |
1427 |
1363 |
53.54 |
|
|
|
| 4 |
A' |
1314 |
1254 |
115.09 |
|
|
|
| 5 |
A' |
1182 |
1128 |
96.45 |
|
|
|
| 6 |
A' |
920 |
878 |
37.97 |
|
|
|
| 7 |
A' |
605 |
578 |
2.81 |
|
|
|
| 8 |
A' |
468 |
447 |
3.40 |
|
|
|
| 9 |
A' |
223 |
213 |
6.04 |
|
|
|
| 10 |
A" |
858 |
819 |
35.07 |
|
|
|
| 11 |
A" |
584 |
558 |
3.19 |
|
|
|
| 12 |
A" |
311 |
297 |
7.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6524.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6229.2 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.