Vibrational Frequencies calculated at CISD/6-311G*
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' |
3211 |
2972 |
16.88 |
|
|
|
2 |
A' |
1570 |
1452 |
0.32 |
|
|
|
3 |
A' |
1395 |
1291 |
99.59 |
|
|
|
4 |
A' |
1152 |
1066 |
216.14 |
|
|
|
5 |
A' |
599 |
555 |
46.22 |
|
|
|
6 |
A' |
283 |
262 |
0.46 |
|
|
|
7 |
A" |
3296 |
3050 |
5.57 |
|
|
|
8 |
A" |
1320 |
1221 |
3.84 |
|
|
|
9 |
A" |
924 |
855 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6875.2 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 6361.6 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.