Vibrational Frequencies calculated at CCD/6-311G*
| 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 |
3465 |
3309 |
1.10 |
|
|
|
| 2 |
A1 |
1717 |
1640 |
52.76 |
|
|
|
| 3 |
A1 |
1473 |
1406 |
23.82 |
|
|
|
| 4 |
B1 |
753 |
720 |
218.34 |
|
|
|
| 5 |
B2 |
3543 |
3384 |
7.36 |
|
|
|
| 6 |
B2 |
1073 |
1025 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6011.7 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5741.7 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.