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 |
A |
3938 |
3730 |
53.41 |
|
|
|
| 2 |
A |
3328 |
3153 |
13.52 |
|
|
|
| 3 |
A |
3187 |
3019 |
18.21 |
|
|
|
| 4 |
A |
1524 |
1444 |
11.13 |
|
|
|
| 5 |
A |
1410 |
1335 |
34.95 |
|
|
|
| 6 |
A |
1241 |
1175 |
94.61 |
|
|
|
| 7 |
A |
1091 |
1034 |
45.54 |
|
|
|
| 8 |
A |
704 |
667 |
48.87 |
|
|
|
| 9 |
A |
436 |
413 |
89.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8429.4 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7984.3 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.