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 |
A1 |
3258 |
3157 |
8.06 |
|
|
|
| 2 |
A1 |
1407 |
1364 |
18.03 |
|
|
|
| 3 |
A1 |
784 |
760 |
0.11 |
|
|
|
| 4 |
E |
3322 |
3220 |
0.01 |
|
|
|
| 4 |
E |
3322 |
3220 |
0.01 |
|
|
|
| 5 |
E |
1760 |
1706 |
17.56 |
|
|
|
| 5 |
E |
1760 |
1706 |
17.56 |
|
|
|
| 6 |
E |
934 |
906 |
50.26 |
|
|
|
| 6 |
E |
934 |
906 |
50.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8740.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8471.3 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.