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 |
2023 |
1937 |
458.86 |
|
|
|
| 2 |
A1 |
990 |
948 |
59.78 |
|
|
|
| 3 |
A1 |
592 |
567 |
6.43 |
|
|
|
| 4 |
B1 |
794 |
760 |
42.56 |
|
|
|
| 5 |
B2 |
1299 |
1244 |
442.04 |
|
|
|
| 6 |
B2 |
634 |
607 |
10.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3165.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3030.9 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.