Vibrational Frequencies calculated at B2PLYP=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 |
Ag |
3092 |
3092 |
0.00 |
|
|
|
2 |
Ag |
1640 |
1640 |
0.00 |
|
|
|
3 |
Ag |
1297 |
1297 |
0.00 |
|
|
|
4 |
Au |
1324 |
1324 |
109.50 |
|
|
|
5 |
Bu |
3129 |
3129 |
59.75 |
|
|
|
6 |
Bu |
1349 |
1349 |
93.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5915.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5915.6 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.