Vibrational Frequencies calculated at CCD/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 |
A' |
3185 |
3014 |
34.56 |
|
|
|
| 2 |
A' |
1215 |
1150 |
90.44 |
|
|
|
| 3 |
A' |
1074 |
1017 |
14.23 |
|
|
|
| 4 |
A' |
545 |
516 |
5.63 |
|
|
|
| 5 |
A" |
1411 |
1336 |
108.41 |
|
|
|
| 6 |
A" |
1244 |
1178 |
166.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4337.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4105.3 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.