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' |
3566 |
3332 |
15.91 |
|
|
|
| 2 |
A' |
3415 |
3191 |
1.94 |
|
|
|
| 3 |
A' |
2819 |
2635 |
148.88 |
|
|
|
| 4 |
A' |
1802 |
1683 |
17.04 |
|
|
|
| 5 |
A' |
1463 |
1367 |
34.98 |
|
|
|
| 6 |
A' |
1377 |
1287 |
12.19 |
|
|
|
| 7 |
A' |
1111 |
1038 |
21.46 |
|
|
|
| 8 |
A" |
1179 |
1102 |
9.46 |
|
|
|
| 9 |
A" |
929 |
868 |
266.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8830.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8251.1 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.