Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
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 |
2295 |
2295 |
55.07 |
|
|
|
2 |
A1 |
951 |
951 |
275.42 |
|
|
|
3 |
A1 |
535 |
535 |
70.40 |
|
|
|
4 |
E |
2312 |
2312 |
95.43 |
|
|
|
4 |
E |
2312 |
2312 |
95.43 |
|
|
|
5 |
E |
961 |
961 |
63.56 |
|
|
|
5 |
E |
961 |
961 |
63.56 |
|
|
|
6 |
E |
665 |
665 |
24.21 |
|
|
|
6 |
E |
665 |
665 |
24.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5828.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5828.0 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.