Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3460 |
3248 |
1.11 |
|
|
|
| 2 |
A1 |
1696 |
1592 |
49.39 |
|
|
|
| 3 |
A1 |
1487 |
1396 |
20.03 |
|
|
|
| 4 |
B1 |
751 |
705 |
230.19 |
|
|
|
| 5 |
B2 |
3533 |
3316 |
7.78 |
|
|
|
| 6 |
B2 |
1062 |
997 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5994.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5626.8 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.