Vibrational Frequencies calculated at QCISD/6-31G*
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' |
1773 |
1689 |
309.67 |
|
|
|
2 |
A' |
1364 |
1299 |
274.21 |
|
|
|
3 |
A' |
839 |
799 |
231.30 |
|
|
|
4 |
A' |
760 |
724 |
0.63 |
|
|
|
5 |
A' |
622 |
593 |
35.86 |
|
|
|
6 |
A' |
399 |
380 |
0.19 |
|
|
|
7 |
A' |
225 |
214 |
0.17 |
|
|
|
8 |
A" |
742 |
706 |
15.34 |
|
|
|
9 |
A" |
112 |
106 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3417.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3254.5 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.