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' |
3510 |
3250 |
3.41 |
|
|
|
| 2 |
A' |
3248 |
3007 |
36.67 |
|
|
|
| 3 |
A' |
3144 |
2911 |
36.77 |
|
|
|
| 4 |
A' |
1777 |
1646 |
20.20 |
|
|
|
| 5 |
A' |
1551 |
1436 |
5.44 |
|
|
|
| 6 |
A' |
1434 |
1328 |
43.12 |
|
|
|
| 7 |
A' |
1112 |
1030 |
38.17 |
|
|
|
| 8 |
A" |
1206 |
1116 |
55.48 |
|
|
|
| 9 |
A" |
1125 |
1042 |
12.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9054.4 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8382.5 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.