Vibrational Frequencies calculated at QCISD/6-31G
| 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 |
2440 |
2351 |
0.00 |
|
|
|
| 2 |
Ag |
719 |
692 |
0.00 |
|
|
|
| 3 |
Ag |
195 |
188 |
0.00 |
|
|
|
| 4 |
Au |
225 |
217 |
2.54 |
|
|
|
| 5 |
Bu |
1248 |
1202 |
124.03 |
|
|
|
| 6 |
Bu |
234 |
225 |
3.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2529.7 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2437.6 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.