Vibrational Frequencies calculated at CCD/3-21G
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 |
2372 |
2307 |
25.99 |
|
|
|
2 |
A |
802 |
780 |
0.85 |
|
|
|
3 |
A |
401 |
390 |
0.07 |
|
|
|
4 |
A |
310 |
301 |
29.18 |
|
|
|
5 |
B |
2373 |
2307 |
32.28 |
|
|
|
6 |
B |
788 |
766 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3522.9 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 3425.3 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.