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 |
A1 |
3484 |
3354 |
0.00 |
|
|
|
| 2 |
A1 |
2331 |
2244 |
0.00 |
|
|
|
| 3 |
A1 |
1226 |
1180 |
0.00 |
|
|
|
| 4 |
A1 |
207 |
199 |
0.00 |
|
|
|
| 5 |
E |
3612 |
3477 |
0.00 |
|
|
|
| 5 |
E |
3612 |
3477 |
0.00 |
|
|
|
| 6 |
E |
1747 |
1682 |
0.00 |
|
|
|
| 6 |
E |
1747 |
1682 |
0.00 |
|
|
|
| 7 |
E |
784 |
755 |
0.00 |
|
|
|
| 7 |
E |
784 |
755 |
0.00 |
|
|
|
| 8 |
E |
252 |
242 |
0.00 |
|
|
|
| 8 |
E |
252 |
242 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10018.2 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 9645.5 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.