Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
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 |
1391 |
1323 |
163.13 |
|
|
|
2 |
A |
629 |
598 |
21.17 |
|
|
|
3 |
A |
283 |
269 |
52.00 |
|
|
|
4 |
A |
147 |
140 |
17.99 |
|
|
|
5 |
B |
662 |
630 |
43.56 |
|
|
|
6 |
B |
484 |
460 |
58.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1797.8 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1710.4 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.