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 |
1 |
A' |
3674 |
3402 |
18.19 |
|
|
|
2 |
A' |
3538 |
3276 |
0.50 |
|
|
|
3 |
A' |
2987 |
2766 |
138.29 |
|
|
|
4 |
A' |
1772 |
1641 |
22.47 |
|
|
|
5 |
A' |
1481 |
1371 |
19.66 |
|
|
|
6 |
A' |
1456 |
1348 |
22.61 |
|
|
|
7 |
A' |
1105 |
1023 |
19.79 |
|
|
|
8 |
A" |
1186 |
1098 |
10.86 |
|
|
|
9 |
A" |
809 |
749 |
222.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9004.3 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8336.2 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.