Vibrational Frequencies calculated at MP2/Def2TZVPP
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 |
3765 |
3583 |
5.32 |
|
|
|
2 |
A |
1397 |
1329 |
35.95 |
|
|
|
3 |
A |
919 |
874 |
6.54 |
|
|
|
4 |
A |
541 |
515 |
29.19 |
|
|
|
5 |
A |
364 |
347 |
118.46 |
|
|
|
6 |
B |
3762 |
3579 |
73.12 |
|
|
|
7 |
B |
1401 |
1333 |
55.22 |
|
|
|
8 |
B |
836 |
796 |
69.68 |
|
|
|
9 |
B |
413 |
393 |
113.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6699.3 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 6374.4 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.