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 |
A1 |
3372 |
3372 |
22.47 |
|
|
|
2 |
A1 |
1677 |
1677 |
5.86 |
|
|
|
3 |
A1 |
934 |
934 |
52.28 |
|
|
|
4 |
B1 |
559 |
559 |
234.80 |
|
|
|
5 |
B2 |
3447 |
3447 |
30.83 |
|
|
|
6 |
B2 |
458 |
458 |
164.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5223.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5223.2 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.