Vibrational Frequencies calculated at CCSD(T)/6-311G*
| 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 |
2944 |
2834 |
|
|
|
|
| 2 |
A1 |
1161 |
1118 |
|
|
|
|
| 3 |
A1 |
618 |
595 |
|
|
|
|
| 4 |
E |
3014 |
2902 |
|
|
|
|
| 4 |
E |
3014 |
2901 |
|
|
|
|
| 5 |
E |
1494 |
1438 |
|
|
|
|
| 5 |
E |
1493 |
1437 |
|
|
|
|
| 6 |
E |
459 |
442 |
|
|
|
|
| 6 |
E |
459 |
442 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7328.0 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7053.9 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.