Vibrational Frequencies calculated at QCISD/6-31G
| 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 |
2112 |
2035 |
0.00 |
|
|
|
| 2 |
Σg |
752 |
725 |
0.00 |
|
|
|
| 3 |
Σu |
2313 |
2229 |
2928.53 |
|
|
|
| 4 |
Σu |
1516 |
1461 |
234.82 |
|
|
|
| 5 |
Πg |
499 |
481 |
0.00 |
|
|
|
| 5 |
Πg |
499 |
481 |
0.00 |
|
|
|
| 6 |
Πu |
391 |
377 |
77.57 |
|
|
|
| 6 |
Πu |
391 |
377 |
77.57 |
|
|
|
| 7 |
Πu |
167i |
161i |
7.63 |
|
|
|
| 7 |
Πu |
167i |
161i |
7.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4069.8 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3921.6 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.