Vibrational Frequencies calculated at MP2=FULL/TZVP
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 |
769 |
733 |
9.58 |
|
|
|
2 |
A |
621 |
592 |
14.07 |
|
|
|
3 |
A |
327 |
312 |
0.00 |
|
|
|
4 |
A |
122 |
116 |
0.41 |
|
|
|
5 |
B |
670 |
638 |
19.79 |
|
|
|
6 |
B |
441 |
421 |
2.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1475.4 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1405.6 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.