Vibrational Frequencies calculated at QCISD(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 |
A |
3160 |
3043 |
|
|
|
|
| 2 |
A |
1367 |
1316 |
|
|
|
|
| 3 |
A |
1274 |
1227 |
|
|
|
|
| 4 |
A |
1115 |
1074 |
|
|
|
|
| 5 |
A |
799 |
769 |
|
|
|
|
| 6 |
A |
665 |
640 |
|
|
|
|
| 7 |
A |
430 |
414 |
|
|
|
|
| 8 |
A |
318 |
306 |
|
|
|
|
| 9 |
A |
229 |
221 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4678.6 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 4504.6 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.