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 |
3773 |
3590 |
145.39 |
|
|
|
2 |
A |
1430 |
1360 |
270.48 |
|
|
|
3 |
A |
1173 |
1116 |
110.33 |
|
|
|
4 |
A |
1130 |
1076 |
69.40 |
|
|
|
5 |
A |
808 |
769 |
176.85 |
|
|
|
6 |
A |
557 |
530 |
32.80 |
|
|
|
7 |
A |
439 |
417 |
15.90 |
|
|
|
8 |
A |
437 |
416 |
39.46 |
|
|
|
9 |
A |
312 |
297 |
83.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5029.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 4785.7 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.