Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVTZ
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 |
1715 |
1662 |
|
|
|
|
2 |
A1 |
908 |
880 |
|
|
|
|
3 |
A1 |
331 |
321 |
|
|
|
|
4 |
A1 |
200 |
194 |
|
|
|
|
5 |
A2 |
248 |
240 |
|
|
|
|
6 |
B1 |
130 |
126 |
|
|
|
|
7 |
B2 |
1672 |
1620 |
|
|
|
|
8 |
B2 |
676 |
656 |
|
|
|
|
9 |
B2 |
94 |
91 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2986.9 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 2895.2 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.