Vibrational Frequencies calculated at CISD/6-31+G**
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' |
3994 |
3682 |
53.30 |
|
|
|
2 |
A' |
3608 |
3326 |
0.82 |
|
|
|
3 |
A' |
1743 |
1607 |
24.31 |
|
|
|
4 |
A' |
1451 |
1337 |
29.04 |
|
|
|
5 |
A' |
1195 |
1102 |
146.06 |
|
|
|
6 |
A' |
1011 |
932 |
13.44 |
|
|
|
7 |
A" |
3704 |
3414 |
3.12 |
|
|
|
8 |
A" |
1381 |
1273 |
0.14 |
|
|
|
9 |
A" |
458 |
422 |
217.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9273.1 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8548.0 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.