Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
3763 |
3570 |
67.01 |
|
|
|
2 |
A |
3543 |
3361 |
23.82 |
|
|
|
3 |
A |
1613 |
1530 |
33.83 |
|
|
|
4 |
A |
1599 |
1517 |
169.20 |
|
|
|
5 |
A |
1267 |
1202 |
104.94 |
|
|
|
6 |
A |
1121 |
1064 |
55.37 |
|
|
|
7 |
A |
702 |
666 |
7.48 |
|
|
|
8 |
A |
635 |
602 |
1.80 |
|
|
|
9 |
A |
320 |
304 |
272.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7281.7 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6907.4 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.