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' |
3606 |
3394 |
86.07 |
|
|
|
2 |
A' |
2381 |
2241 |
38.36 |
|
|
|
3 |
A' |
1311 |
1234 |
123.41 |
|
|
|
4 |
A' |
1024 |
964 |
67.84 |
|
|
|
5 |
A' |
430 |
405 |
19.06 |
|
|
|
6 |
A" |
445 |
419 |
7.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4598.5 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4328.6 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.