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 |
A1 |
3407 |
3253 |
25.20 |
|
|
|
| 2 |
A1 |
1452 |
1386 |
2607.22 |
|
|
|
| 3 |
A1 |
1368 |
1306 |
1440.04 |
|
|
|
| 4 |
A1 |
398 |
380 |
141.53 |
|
|
|
| 5 |
E |
3534 |
3374 |
68.58 |
|
|
|
| 5 |
E |
3534 |
3374 |
68.58 |
|
|
|
| 6 |
E |
1772 |
1692 |
16.77 |
|
|
|
| 6 |
E |
1772 |
1692 |
16.77 |
|
|
|
| 7 |
E |
1576 |
1505 |
135.78 |
|
|
|
| 7 |
E |
1576 |
1505 |
135.78 |
|
|
|
| 8 |
E |
367 |
350 |
3.72 |
|
|
|
| 8 |
E |
367 |
350 |
3.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10561.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10083.7 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.