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 |
3255 |
2.12 |
|
|
|
2 |
A1 |
1730 |
1682 |
40.05 |
|
|
|
3 |
A1 |
1379 |
1341 |
30.37 |
|
|
|
4 |
B1 |
880 |
856 |
279.90 |
|
|
|
5 |
B2 |
3416 |
3321 |
3.29 |
|
|
|
6 |
B2 |
1092 |
1061 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5921.9 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5757.8 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.