Vibrational Frequencies calculated at CCD/cc-pVDZ
| 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 |
2458 |
2351 |
0.00 |
|
|
|
| 2 |
Σg |
871 |
834 |
0.00 |
|
|
|
| 3 |
Σu |
2250 |
2153 |
2.60 |
|
|
|
| 4 |
Πg |
520 |
497 |
0.00 |
|
|
|
| 4 |
Πg |
520 |
497 |
0.00 |
|
|
|
| 5 |
Πu |
242 |
232 |
16.85 |
|
|
|
| 5 |
Πu |
242 |
232 |
16.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3551.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3397.6 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.