Vibrational Frequencies calculated at QCISD/cc-pVTZ
| 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' |
1851 |
1769 |
311.07 |
|
|
|
| 2 |
A' |
1747 |
1669 |
390.37 |
|
|
|
| 3 |
A' |
1397 |
1335 |
186.62 |
|
|
|
| 4 |
A' |
835 |
798 |
21.63 |
|
|
|
| 5 |
A' |
731 |
699 |
32.74 |
|
|
|
| 6 |
A' |
335 |
320 |
32.82 |
|
|
|
| 7 |
A' |
269 |
257 |
1.27 |
|
|
|
| 8 |
A" |
537 |
513 |
11.68 |
|
|
|
| 9 |
A" |
137 |
131 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3919.2 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3744.8 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.