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 |
A1 |
1137 |
1082 |
56.07 |
|
|
|
2 |
A1 |
703 |
669 |
228.03 |
|
|
|
3 |
A1 |
553 |
527 |
3.75 |
|
|
|
4 |
E |
1410 |
1342 |
272.03 |
|
|
|
4 |
E |
1410 |
1342 |
272.03 |
|
|
|
5 |
E |
597 |
568 |
30.32 |
|
|
|
5 |
E |
597 |
568 |
30.32 |
|
|
|
6 |
E |
410 |
390 |
0.53 |
|
|
|
6 |
E |
410 |
390 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3612.9 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3437.7 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.