Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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' |
3167 |
3000 |
0.00 |
|
|
|
| 2 |
A2" |
425 |
402 |
76.48 |
|
|
|
| 3 |
E' |
3352 |
3175 |
3.21 |
|
|
|
| 3 |
E' |
3352 |
3175 |
3.21 |
|
|
|
| 4 |
E' |
1433 |
1358 |
1.45 |
|
|
|
| 4 |
E' |
1433 |
1358 |
1.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6580.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 6233.9 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.