Vibrational Frequencies calculated at CCSD/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3913 |
3719 |
196.97 |
|
|
|
2 |
Σ |
2893 |
2750 |
14.71 |
|
|
|
3 |
Σ |
1852 |
1760 |
44.17 |
|
|
|
4 |
Π |
750 |
712 |
0.47 |
|
|
|
4 |
Π |
750 |
712 |
0.47 |
|
|
|
5 |
Π |
500 |
475 |
119.23 |
|
|
|
5 |
Π |
500 |
475 |
119.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5578.4 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 5302.2 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.