Vibrational Frequencies calculated at CID/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3564 |
3564 |
0.34 |
|
|
|
2 |
A1 |
1100 |
1100 |
196.85 |
|
|
|
3 |
E |
3699 |
3699 |
1.16 |
|
|
|
3 |
E |
3699 |
3699 |
1.16 |
|
|
|
4 |
E |
1694 |
1694 |
19.38 |
|
|
|
4 |
E |
1694 |
1694 |
19.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7724.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7724.0 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.