Vibrational Frequencies calculated at CCD/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 |
3347 |
3202 |
2.12 |
|
|
|
| 2 |
A1 |
1730 |
1655 |
40.05 |
|
|
|
| 3 |
A1 |
1379 |
1319 |
30.37 |
|
|
|
| 4 |
B1 |
880 |
842 |
279.90 |
|
|
|
| 5 |
B2 |
3416 |
3267 |
3.29 |
|
|
|
| 6 |
B2 |
1092 |
1044 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5921.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5664.3 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.