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 |
3074 |
2912 |
13.42 |
|
|
|
| 2 |
A1 |
1214 |
1150 |
4.84 |
|
|
|
| 3 |
A1 |
539 |
510 |
11.41 |
|
|
|
| 4 |
E |
3165 |
2999 |
10.57 |
|
|
|
| 4 |
E |
3165 |
2999 |
10.57 |
|
|
|
| 5 |
E |
1480 |
1402 |
3.53 |
|
|
|
| 5 |
E |
1480 |
1402 |
3.53 |
|
|
|
| 6 |
E |
610 |
578 |
1.40 |
|
|
|
| 6 |
E |
610 |
578 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7668.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7264.7 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.