Vibrational Frequencies calculated at QCISD/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 |
1835 |
1757 |
0.52 |
|
|
|
| 2 |
A1 |
1051 |
1006 |
41.25 |
|
|
|
| 3 |
A1 |
451 |
431 |
1.76 |
|
|
|
| 4 |
A1 |
265 |
254 |
0.41 |
|
|
|
| 5 |
A2 |
223 |
214 |
0.00 |
|
|
|
| 6 |
B1 |
137 |
131 |
0.00 |
|
|
|
| 7 |
B2 |
1780 |
1704 |
424.56 |
|
|
|
| 8 |
B2 |
756 |
723 |
4.12 |
|
|
|
| 9 |
B2 |
552 |
529 |
901.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3525.0 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3374.8 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.