Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
1174 |
1115 |
240.26 |
|
|
|
2 |
A1 |
516 |
490 |
20.69 |
|
|
|
3 |
A1 |
299 |
284 |
0.22 |
|
|
|
4 |
B1 |
484 |
460 |
1.68 |
|
|
|
5 |
B2 |
828 |
787 |
222.21 |
|
|
|
6 |
B2 |
307 |
292 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1804.6 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1713.9 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.