Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
A1 |
3095 |
3004 |
|
|
|
|
| 2 |
A1 |
2459 |
2386 |
|
|
|
|
| 3 |
A1 |
1364 |
1324 |
|
|
|
|
| 4 |
A1 |
1136 |
1102 |
|
|
|
|
| 5 |
A1 |
849 |
824 |
|
|
|
|
| 6 |
A2 |
293 |
284 |
|
|
|
|
| 7 |
E |
3194 |
3100 |
|
|
|
|
| 7 |
E |
3194 |
3100 |
|
|
|
|
| 8 |
E |
1534 |
1489 |
|
|
|
|
| 8 |
E |
1534 |
1489 |
|
|
|
|
| 9 |
E |
1483 |
1440 |
|
|
|
|
| 9 |
E |
1483 |
1440 |
|
|
|
|
| 10 |
E |
1236 |
1200 |
|
|
|
|
| 10 |
E |
1236 |
1200 |
|
|
|
|
| 11 |
E |
868 |
842 |
|
|
|
|
| 11 |
E |
867 |
841 |
|
|
|
|
| 12 |
E |
553i |
537i |
|
|
|
|
| 12 |
E |
555i |
539i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12357.5 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 11995.4 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.