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 |
A1 |
2142 |
2003 |
0.00 |
|
|
|
2 |
E |
950 |
888 |
0.00 |
|
|
|
2 |
E |
950 |
888 |
0.00 |
|
|
|
3 |
T2 |
2159 |
2019 |
154.03 |
|
|
|
3 |
T2 |
2159 |
2019 |
154.03 |
|
|
|
3 |
T2 |
2159 |
2019 |
154.03 |
|
|
|
4 |
T2 |
884 |
827 |
150.96 |
|
|
|
4 |
T2 |
884 |
827 |
150.96 |
|
|
|
4 |
T2 |
884 |
827 |
150.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6585.9 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6159.2 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.