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' |
3501 |
3501 |
3.91 |
|
|
|
2 |
A' |
1627 |
1627 |
20.54 |
|
|
|
3 |
A' |
1092 |
1092 |
61.76 |
|
|
|
4 |
A' |
716 |
716 |
2.70 |
|
|
|
5 |
A" |
3594 |
3594 |
12.41 |
|
|
|
6 |
A" |
1212 |
1212 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5870.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5870.7 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.