Vibrational Frequencies calculated at CCD/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' |
2562 |
2491 |
0.00 |
|
|
|
2 |
A2" |
1155 |
1123 |
98.81 |
|
|
|
3 |
E' |
2698 |
2624 |
96.61 |
|
|
|
3 |
E' |
2698 |
2624 |
96.61 |
|
|
|
4 |
E' |
1221 |
1187 |
16.40 |
|
|
|
4 |
E' |
1221 |
1187 |
16.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5777.6 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5617.6 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.