Vibrational Frequencies calculated at MP3=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 |
1968 |
1846 |
329.60 |
|
|
|
2 |
A1 |
428 |
402 |
6.95 |
|
|
|
3 |
A1 |
190 |
178 |
0.19 |
|
|
|
4 |
B1 |
531 |
499 |
4.50 |
|
|
|
5 |
B2 |
775 |
727 |
449.80 |
|
|
|
6 |
B2 |
358 |
336 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2125.0 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1993.9 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.