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 |
3584 |
3479 |
|
|
|
|
| 2 |
A1 |
2616 |
2539 |
|
|
|
|
| 3 |
A1 |
1688 |
1639 |
|
|
|
|
| 4 |
A1 |
1383 |
1342 |
|
|
|
|
| 5 |
A1 |
1177 |
1143 |
|
|
|
|
| 6 |
A2 |
877 |
852 |
|
|
|
|
| 7 |
B1 |
1015 |
985 |
|
|
|
|
| 8 |
B1 |
613 |
595 |
|
|
|
|
| 9 |
B2 |
3681 |
3573 |
|
|
|
|
| 10 |
B2 |
2697 |
2618 |
|
|
|
|
| 11 |
B2 |
1148 |
1115 |
|
|
|
|
| 12 |
B2 |
747 |
725 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10613.2 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 10302.3 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.