Vibrational Frequencies calculated at MP3=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 |
A |
3503 |
3503 |
9.13 |
|
|
|
2 |
A |
2694 |
2694 |
38.47 |
|
|
|
3 |
A |
1289 |
1289 |
42.72 |
|
|
|
4 |
A |
1036 |
1036 |
6.54 |
|
|
|
5 |
A |
755 |
755 |
22.12 |
|
|
|
6 |
A |
517 |
517 |
106.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4897.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4897.3 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.