Vibrational Frequencies calculated at MP2/3-21G
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' |
725 |
692 |
0.00 |
|
|
|
2 |
A2" |
277 |
264 |
161.26 |
|
|
|
3 |
E' |
1039 |
992 |
99.85 |
|
|
|
3 |
E' |
1039 |
992 |
99.85 |
|
|
|
4 |
E' |
278 |
266 |
43.83 |
|
|
|
4 |
E' |
278 |
266 |
43.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1818.0 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1735.3 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.