Vibrational Frequencies calculated at MP3=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 |
A1 |
2436 |
2275 |
66.76 |
|
|
|
2 |
A1 |
857 |
800 |
96.28 |
|
|
|
3 |
A1 |
413 |
386 |
87.82 |
|
|
|
4 |
E |
999 |
932 |
290.57 |
|
|
|
4 |
E |
999 |
932 |
290.57 |
|
|
|
5 |
E |
840 |
784 |
42.03 |
|
|
|
5 |
E |
840 |
784 |
42.03 |
|
|
|
6 |
E |
291 |
272 |
15.72 |
|
|
|
6 |
E |
291 |
272 |
15.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3982.5 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 3718.4 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.