Vibrational Frequencies calculated at CCD/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2393 |
2285 |
1935.16 |
|
|
|
| 2 |
Σ |
2025 |
1934 |
70.63 |
|
|
|
| 3 |
Σ |
973 |
929 |
0.68 |
|
|
|
| 4 |
Π |
622 |
594 |
43.25 |
|
|
|
| 4 |
Π |
622 |
594 |
43.25 |
|
|
|
| 5 |
Π |
117 |
112 |
1.48 |
|
|
|
| 5 |
Π |
117 |
112 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3434.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3279.9 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.