Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3293 |
3093 |
23.77 |
|
|
|
| 2 |
A' |
2389 |
2243 |
313.03 |
|
|
|
| 3 |
A' |
1465 |
1376 |
20.84 |
|
|
|
| 4 |
A' |
1167 |
1096 |
7.09 |
|
|
|
| 5 |
A' |
550 |
516 |
11.16 |
|
|
|
| 6 |
A' |
196 |
184 |
197.90 |
|
|
|
| 7 |
A" |
3434 |
3225 |
5.16 |
|
|
|
| 8 |
A" |
1133 |
1064 |
1.32 |
|
|
|
| 9 |
A" |
449 |
422 |
0.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7037.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6609.6 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.