Vibrational Frequencies calculated at CCD/6-31G*
| 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' |
3790 |
3588 |
30.06 |
|
|
|
| 2 |
A' |
3452 |
3267 |
1.60 |
|
|
|
| 3 |
A' |
1734 |
1642 |
21.54 |
|
|
|
| 4 |
A' |
1470 |
1391 |
23.45 |
|
|
|
| 5 |
A' |
1220 |
1154 |
158.31 |
|
|
|
| 6 |
A' |
985 |
932 |
9.09 |
|
|
|
| 7 |
A" |
3547 |
3357 |
0.77 |
|
|
|
| 8 |
A" |
1365 |
1292 |
0.00 |
|
|
|
| 9 |
A" |
419 |
396 |
207.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8991.0 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8510.0 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.