Vibrational Frequencies calculated at QCISD(T)/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 |
A |
3860 |
3661 |
|
|
|
|
| 2 |
A |
3279 |
3111 |
|
|
|
|
| 3 |
A |
3139 |
2977 |
|
|
|
|
| 4 |
A |
1497 |
1420 |
|
|
|
|
| 5 |
A |
1382 |
1311 |
|
|
|
|
| 6 |
A |
1205 |
1144 |
|
|
|
|
| 7 |
A |
1063 |
1008 |
|
|
|
|
| 8 |
A |
622 |
590 |
|
|
|
|
| 9 |
A |
431 |
409 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8238.6 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7815.1 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.