Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVTZ
| 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 |
3464 |
3349 |
0.00 |
|
|
|
| 2 |
A1 |
2427 |
2346 |
0.00 |
|
|
|
| 3 |
A1 |
1126 |
1089 |
0.00 |
|
|
|
| 4 |
A1 |
180 |
174 |
0.00 |
|
|
|
| 5 |
E |
3594 |
3474 |
0.00 |
|
|
|
| 5 |
E |
3593 |
3474 |
0.00 |
|
|
|
| 6 |
E |
1669 |
1614 |
0.00 |
|
|
|
| 6 |
E |
1669 |
1614 |
0.00 |
|
|
|
| 7 |
E |
747 |
722 |
0.00 |
|
|
|
| 7 |
E |
747 |
722 |
0.00 |
|
|
|
| 8 |
E |
217 |
210 |
0.00 |
|
|
|
| 8 |
E |
217 |
210 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9825.4 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9499.2 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.