Vibrational Frequencies calculated at QCISD(T)=FULL/6-311+G(3df,2p)
| 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 |
3622 |
3622 |
|
|
|
|
| 2 |
A1 |
2590 |
2590 |
|
|
|
|
| 3 |
A1 |
1658 |
1658 |
|
|
|
|
| 4 |
A1 |
1364 |
1364 |
|
|
|
|
| 5 |
A1 |
1162 |
1162 |
|
|
|
|
| 6 |
A2 |
863 |
863 |
|
|
|
|
| 7 |
B1 |
1018 |
1018 |
|
|
|
|
| 8 |
B1 |
624 |
624 |
|
|
|
|
| 9 |
B2 |
3723 |
3723 |
|
|
|
|
| 10 |
B2 |
2669 |
2669 |
|
|
|
|
| 11 |
B2 |
1141 |
1141 |
|
|
|
|
| 12 |
B2 |
741 |
741 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10587.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10587.3 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.