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 |
A |
2728 |
2561 |
13.63 |
|
|
|
2 |
A |
943 |
885 |
1.60 |
|
|
|
3 |
A |
530 |
497 |
0.03 |
|
|
|
4 |
A |
444 |
417 |
19.74 |
|
|
|
5 |
B |
2729 |
2562 |
17.83 |
|
|
|
6 |
B |
942 |
884 |
12.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4157.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3902.5 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.