Vibrational Frequencies calculated at QCISD(T)/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' |
3368 |
3231 |
|
|
|
|
2 |
A' |
1669 |
1601 |
|
|
|
|
3 |
A' |
1320 |
1267 |
|
|
|
|
4 |
A' |
941 |
902 |
|
|
|
|
5 |
A" |
3482 |
3341 |
|
|
|
|
6 |
A" |
1337 |
1282 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6058.5 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5811.9 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.