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 |
A1 |
3434 |
3235 |
2.33 |
|
|
|
| 2 |
A1 |
1681 |
1583 |
42.93 |
|
|
|
| 3 |
A1 |
1475 |
1390 |
15.03 |
|
|
|
| 4 |
B1 |
760 |
716 |
226.66 |
|
|
|
| 5 |
B2 |
3517 |
3314 |
10.94 |
|
|
|
| 6 |
B2 |
1050 |
990 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5958.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5613.8 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.