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' |
3268 |
3054 |
25.92 |
|
|
|
| 2 |
A' |
1425 |
1331 |
86.97 |
|
|
|
| 3 |
A' |
1143 |
1068 |
174.50 |
|
|
|
| 4 |
A' |
802 |
749 |
172.49 |
|
|
|
| 5 |
A' |
575 |
538 |
15.81 |
|
|
|
| 6 |
A' |
400 |
373 |
0.28 |
|
|
|
| 7 |
A" |
1475 |
1378 |
35.93 |
|
|
|
| 8 |
A" |
1235 |
1154 |
133.62 |
|
|
|
| 9 |
A" |
362 |
338 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5342.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4991.5 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.