Vibrational Frequencies calculated at CID/6-31G
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 |
2342 |
2191 |
2165.96 |
|
|
|
2 |
Σ |
1985 |
1856 |
0.89 |
|
|
|
3 |
Σ |
977 |
914 |
1.75 |
|
|
|
4 |
Π |
539 |
504 |
54.89 |
|
|
|
4 |
Π |
539 |
504 |
54.89 |
|
|
|
5 |
Π |
13 |
12 |
0.43 |
|
|
|
5 |
Π |
13 |
12 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3203.2 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2995.7 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.