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 |
715 |
693 |
4.66 |
|
|
|
2 |
A |
361 |
350 |
0.23 |
|
|
|
3 |
A |
171 |
166 |
0.00 |
|
|
|
4 |
A |
121 |
117 |
2.70 |
|
|
|
5 |
B |
707 |
685 |
31.74 |
|
|
|
6 |
B |
204 |
198 |
4.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1139.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1104.4 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.