Vibrational Frequencies calculated at M06-2X/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' |
990 |
937 |
0.00 |
|
|
|
| 2 |
A2" |
291 |
276 |
31.78 |
|
|
|
| 3 |
E' |
1112 |
1053 |
84.64 |
|
|
|
| 3 |
E' |
1112 |
1053 |
84.08 |
|
|
|
| 4 |
E' |
367 |
347 |
31.21 |
|
|
|
| 4 |
E' |
367 |
347 |
31.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2119.0 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 2006.7 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.