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 |
391 |
375 |
10.87 |
|
|
|
2 |
A1 |
159 |
153 |
0.05 |
|
|
|
3 |
E |
393 |
377 |
96.93 |
|
|
|
3 |
E |
393 |
377 |
96.93 |
|
|
|
4 |
E |
112 |
107 |
0.00 |
|
|
|
4 |
E |
112 |
107 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 779.6 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 747.6 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.