Vibrational Frequencies calculated at CCD/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 |
Σg |
2336 |
2215 |
0.00 |
|
|
|
2 |
Σg |
800 |
758 |
0.00 |
|
|
|
3 |
Σu |
2423 |
2297 |
4542.15 |
|
|
|
4 |
Σu |
1700 |
1612 |
101.45 |
|
|
|
5 |
Πg |
602 |
570 |
0.00 |
|
|
|
5 |
Πg |
602 |
570 |
0.00 |
|
|
|
6 |
Πu |
517 |
490 |
90.98 |
|
|
|
6 |
Πu |
517 |
490 |
90.98 |
|
|
|
7 |
Πu |
172i |
163i |
7.87 |
|
|
|
7 |
Πu |
172i |
163i |
7.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4576.1 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4338.1 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.