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 |
A' |
3132 |
2998 |
36.51 |
|
|
|
| 2 |
A' |
1913 |
1831 |
259.22 |
|
|
|
| 3 |
A' |
1411 |
1351 |
2.57 |
|
|
|
| 4 |
A' |
1116 |
1068 |
252.71 |
|
|
|
| 5 |
A' |
681 |
652 |
22.56 |
|
|
|
| 6 |
A" |
1045 |
1000 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4648.3 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4450.3 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.