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 |
A1 |
3048 |
2849 |
0.27 |
|
|
|
| 2 |
A1 |
1651 |
1542 |
3.80 |
|
|
|
| 3 |
A1 |
1476 |
1379 |
7.63 |
|
|
|
| 4 |
B1 |
1073 |
1002 |
48.82 |
|
|
|
| 5 |
B2 |
3100 |
2897 |
19.19 |
|
|
|
| 6 |
B2 |
1016 |
949 |
6.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5681.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5309.1 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.