Vibrational Frequencies calculated at MP2/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 |
A |
705 |
676 |
80.81 |
|
|
|
2 |
A |
601 |
577 |
7.82 |
|
|
|
3 |
A |
276 |
265 |
1.78 |
|
|
|
4 |
A |
176 |
169 |
1.63 |
|
|
|
5 |
B |
675 |
647 |
216.18 |
|
|
|
6 |
B |
304 |
291 |
15.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1368.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1312.2 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.