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 |
A1 |
446 |
428 |
0.56 |
|
|
|
2 |
A1 |
218 |
209 |
0.37 |
|
|
|
3 |
E |
574 |
550 |
21.13 |
|
|
|
3 |
E |
574 |
550 |
21.13 |
|
|
|
4 |
E |
154 |
147 |
0.35 |
|
|
|
4 |
E |
154 |
147 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1059.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1015.8 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.