Vibrational Frequencies calculated at CCD/6-31G
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 |
1186 |
1138 |
471.14 |
|
|
|
2 |
A1 |
647 |
621 |
33.90 |
|
|
|
3 |
A1 |
402 |
386 |
10.96 |
|
|
|
4 |
B1 |
561 |
538 |
91.63 |
|
|
|
5 |
B2 |
1383 |
1327 |
331.99 |
|
|
|
6 |
B2 |
335 |
322 |
7.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2257.3 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2165.9 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.