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 |
Ag |
3345 |
3137 |
0.00 |
|
|
|
2 |
Ag |
1661 |
1557 |
0.00 |
|
|
|
3 |
Ag |
1644 |
1542 |
0.00 |
|
|
|
4 |
Au |
1363 |
1278 |
102.84 |
|
|
|
5 |
Bu |
3372 |
3162 |
44.54 |
|
|
|
6 |
Bu |
1373 |
1287 |
93.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6379.4 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5981.4 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.