Vibrational Frequencies calculated at CISD/Def2TZVPP
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' |
3266 |
3266 |
21.92 |
|
|
|
2 |
A' |
1249 |
1249 |
105.87 |
|
|
|
3 |
A' |
1085 |
1085 |
10.39 |
|
|
|
4 |
A' |
579 |
579 |
5.67 |
|
|
|
5 |
A" |
1424 |
1424 |
92.09 |
|
|
|
6 |
A" |
1277 |
1277 |
220.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4439.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4439.8 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.