Vibrational Frequencies calculated at CCD/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' |
3190 |
3190 |
21.54 |
|
|
|
| 2 |
A' |
1222 |
1222 |
100.00 |
|
|
|
| 3 |
A' |
1056 |
1056 |
9.60 |
|
|
|
| 4 |
A' |
567 |
567 |
5.27 |
|
|
|
| 5 |
A" |
1394 |
1394 |
92.46 |
|
|
|
| 6 |
A" |
1250 |
1250 |
207.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4339.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4339.3 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.