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' |
810 |
772 |
358.83 |
|
|
|
2 |
A' |
765 |
728 |
45.34 |
|
|
|
3 |
A' |
444 |
423 |
6.88 |
|
|
|
4 |
A' |
357 |
340 |
12.34 |
|
|
|
5 |
A" |
764 |
728 |
155.76 |
|
|
|
6 |
A" |
284 |
270 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1711.9 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1630.1 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.