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 |
A' |
1963 |
1860 |
340.37 |
|
|
|
2 |
A' |
1186 |
1123 |
378.46 |
|
|
|
3 |
A' |
786 |
745 |
91.29 |
|
|
|
4 |
A' |
511 |
484 |
0.53 |
|
|
|
5 |
A' |
415 |
393 |
0.96 |
|
|
|
6 |
A" |
694 |
657 |
18.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2777.5 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 2631.4 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.