Vibrational Frequencies calculated at MP2=FULL/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 |
A |
3740 |
3577 |
87.99 |
|
|
|
2 |
A |
1191 |
1139 |
65.72 |
|
|
|
3 |
A |
1148 |
1098 |
113.92 |
|
|
|
4 |
A |
638 |
611 |
156.07 |
|
|
|
5 |
A |
430 |
412 |
104.70 |
|
|
|
6 |
A |
339 |
324 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3743.2 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 3580.0 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.