Vibrational Frequencies calculated at MP2/3-21G*
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' |
3225 |
3068 |
28.36 |
|
|
|
2 |
A' |
1402 |
1333 |
82.66 |
|
|
|
3 |
A' |
1106 |
1052 |
164.96 |
|
|
|
4 |
A' |
774 |
737 |
183.11 |
|
|
|
5 |
A' |
562 |
535 |
16.43 |
|
|
|
6 |
A' |
386 |
367 |
0.23 |
|
|
|
7 |
A" |
1451 |
1381 |
32.15 |
|
|
|
8 |
A" |
1194 |
1136 |
133.60 |
|
|
|
9 |
A" |
352 |
335 |
2.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5226.3 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 4971.8 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.