Vibrational Frequencies calculated at MP2=FULL/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 |
3369 |
3194 |
4.87 |
|
|
|
| 2 |
A1 |
1733 |
1643 |
36.99 |
|
|
|
| 3 |
A1 |
1365 |
1294 |
21.40 |
|
|
|
| 4 |
B1 |
885 |
839 |
274.59 |
|
|
|
| 5 |
B2 |
3452 |
3272 |
8.56 |
|
|
|
| 6 |
B2 |
1090 |
1033 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5946.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5637.3 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.