Vibrational Frequencies calculated at QCISD/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 |
A |
881 |
854 |
3.93 |
|
|
|
2 |
A |
797 |
772 |
0.53 |
|
|
|
3 |
A |
360 |
349 |
0.09 |
|
|
|
4 |
A |
141 |
136 |
0.30 |
|
|
|
5 |
B |
890 |
862 |
7.89 |
|
|
|
6 |
B |
451 |
437 |
3.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1759.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1705.5 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.