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' |
1366 |
1324 |
128.38 |
|
|
|
| 2 |
A' |
789 |
765 |
149.13 |
|
|
|
| 3 |
A' |
677 |
657 |
13.74 |
|
|
|
| 4 |
A' |
364 |
352 |
5.21 |
|
|
|
| 5 |
A' |
208 |
202 |
0.08 |
|
|
|
| 6 |
A" |
142 |
138 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1773.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1718.8 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.