Vibrational Frequencies calculated at CISD/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 |
|
A' |
3327 |
3081 |
1.25 |
|
|
|
|
A' |
641 |
594 |
11.39 |
|
|
|
|
A' |
493 |
456 |
18.15 |
|
|
|
|
A' |
194 |
180 |
0.06 |
|
|
|
|
A" |
1244 |
1152 |
65.56 |
|
|
|
|
A" |
788 |
729 |
102.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3343.8 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3095.7 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.