Vibrational Frequencies calculated at QCISD/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3506 |
3349 |
16.19 |
|
|
|
2 |
A' |
1030 |
984 |
42.02 |
|
|
|
3 |
A' |
638 |
610 |
0.60 |
|
|
|
4 |
A' |
290 |
277 |
0.09 |
|
|
|
5 |
A" |
1328 |
1269 |
0.15 |
|
|
|
6 |
A" |
729 |
697 |
43.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3760.5 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3592.4 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.