Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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 |
3087 |
2924 |
0.02 |
|
|
|
| 2 |
A1 |
2014 |
1908 |
9.44 |
|
|
|
| 3 |
A1 |
1433 |
1357 |
17.85 |
|
|
|
| 4 |
B1 |
1149 |
1088 |
25.78 |
|
|
|
| 5 |
B2 |
3158 |
2991 |
7.68 |
|
|
|
| 6 |
B2 |
980 |
928 |
9.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5910.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5598.4 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.