Vibrational Frequencies calculated at CCSD/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 |
3230 |
3054 |
0.53 |
|
|
|
2 |
A1 |
692 |
654 |
5.50 |
|
|
|
3 |
A1 |
376 |
356 |
0.42 |
|
|
|
4 |
E |
1274 |
1204 |
24.92 |
|
|
|
4 |
E |
1274 |
1204 |
24.90 |
|
|
|
5 |
E |
822 |
777 |
128.77 |
|
|
|
5 |
E |
822 |
777 |
128.77 |
|
|
|
6 |
E |
267 |
253 |
0.14 |
|
|
|
6 |
E |
267 |
253 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4511.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 4266.0 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.