Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
1348 |
1306 |
161.02 |
|
|
|
2 |
A1 |
769 |
745 |
190.61 |
|
|
|
3 |
A1 |
471 |
456 |
182.86 |
|
|
|
4 |
B1 |
721 |
698 |
7.64 |
|
|
|
5 |
B2 |
2029 |
1967 |
297.30 |
|
|
|
6 |
B2 |
516 |
500 |
7.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2926.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2836.3 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.