Vibrational Frequencies calculated at CCD/cc-pV(T+d)Z
| 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' |
1421 |
1353 |
182.00 |
|
|
|
| 2 |
A' |
868 |
826 |
197.48 |
|
|
|
| 3 |
A' |
562 |
536 |
28.54 |
|
|
|
| 4 |
A' |
401 |
382 |
5.78 |
|
|
|
| 5 |
A" |
803 |
764 |
220.78 |
|
|
|
| 6 |
A" |
411 |
391 |
5.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2232.5 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2125.8 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.