Vibrational Frequencies calculated at QCISD/Def2TZVPP
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' |
3202 |
3202 |
0.42 |
|
|
|
2 |
A' |
1352 |
1352 |
14.28 |
|
|
|
3 |
A' |
1130 |
1130 |
169.52 |
|
|
|
4 |
A' |
643 |
643 |
19.55 |
|
|
|
5 |
A' |
370 |
370 |
0.27 |
|
|
|
6 |
A' |
175 |
175 |
0.00 |
|
|
|
7 |
A" |
1226 |
1226 |
80.10 |
|
|
|
8 |
A" |
753 |
753 |
158.83 |
|
|
|
9 |
A" |
307 |
307 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4578.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4578.7 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.