Vibrational Frequencies calculated at MP2/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3436 |
3240 |
2.51 |
|
|
|
| 2 |
A1 |
1679 |
1583 |
42.95 |
|
|
|
| 3 |
A1 |
1470 |
1386 |
15.77 |
|
|
|
| 4 |
B1 |
755 |
712 |
227.53 |
|
|
|
| 5 |
B2 |
3521 |
3320 |
11.39 |
|
|
|
| 6 |
B2 |
1050 |
990 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5954.6 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5615.2 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.