Vibrational Frequencies calculated at CISD/3-21G*
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' |
3263 |
3049 |
4.00 |
|
|
|
2 |
A' |
1389 |
1298 |
19.88 |
|
|
|
3 |
A' |
1140 |
1066 |
105.32 |
|
|
|
4 |
A' |
653 |
610 |
23.07 |
|
|
|
5 |
A' |
357 |
333 |
0.85 |
|
|
|
6 |
A' |
178 |
167 |
0.07 |
|
|
|
7 |
A" |
1289 |
1205 |
84.15 |
|
|
|
8 |
A" |
750 |
701 |
162.98 |
|
|
|
9 |
A" |
291 |
272 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4654.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4349.1 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.