Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
| 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 |
3578 |
3499 |
|
|
|
|
| 2 |
A1 |
2565 |
2508 |
|
|
|
|
| 3 |
A1 |
1641 |
1605 |
|
|
|
|
| 4 |
A1 |
1331 |
1302 |
|
|
|
|
| 5 |
A1 |
1137 |
1111 |
|
|
|
|
| 6 |
A2 |
844 |
825 |
|
|
|
|
| 7 |
B1 |
997 |
975 |
|
|
|
|
| 8 |
B1 |
589 |
576 |
|
|
|
|
| 9 |
B2 |
3686 |
3605 |
|
|
|
|
| 10 |
B2 |
2644 |
2586 |
|
|
|
|
| 11 |
B2 |
1126 |
1101 |
|
|
|
|
| 12 |
B2 |
722 |
706 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10430.0 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 10198.4 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.