Vibrational Frequencies calculated at QCISD/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
257 |
249 |
0.00 |
|
|
|
| 2 |
Ag |
138 |
134 |
0.00 |
|
|
|
| 3 |
B1u |
259 |
251 |
80.13 |
|
|
|
| 4 |
B2u |
226 |
219 |
101.58 |
|
|
|
| 5 |
B3g |
227 |
220 |
0.00 |
|
|
|
| 6 |
B3u |
98 |
95 |
90.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 601.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 583.1 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.