Vibrational Frequencies calculated at QCISD(T)/6-311G*
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' |
3737 |
3598 |
|
|
|
|
2 |
A' |
1787 |
1720 |
|
|
|
|
3 |
A' |
1391 |
1339 |
|
|
|
|
4 |
A' |
1349 |
1299 |
|
|
|
|
5 |
A' |
912 |
878 |
|
|
|
|
6 |
A' |
661 |
637 |
|
|
|
|
7 |
A' |
593 |
571 |
|
|
|
|
8 |
A" |
764 |
736 |
|
|
|
|
9 |
A" |
483 |
465 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5838.4 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 5621.2 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.