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' |
3324 |
3129 |
15.00 |
|
|
|
2 |
A' |
3184 |
2997 |
36.63 |
|
|
|
3 |
A' |
3076 |
2895 |
36.01 |
|
|
|
4 |
A' |
1709 |
1609 |
5.09 |
|
|
|
5 |
A' |
1542 |
1451 |
1.67 |
|
|
|
6 |
A' |
1416 |
1333 |
64.58 |
|
|
|
7 |
A' |
1122 |
1056 |
50.45 |
|
|
|
8 |
A" |
1202 |
1132 |
52.58 |
|
|
|
9 |
A" |
1118 |
1052 |
18.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8846.2 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8326.9 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.