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 |
3727 |
3527 |
49.35 |
|
|
|
| 2 |
A |
3544 |
3355 |
25.82 |
|
|
|
| 3 |
A |
1705 |
1614 |
108.81 |
|
|
|
| 4 |
A |
1649 |
1560 |
101.02 |
|
|
|
| 5 |
A |
1301 |
1231 |
89.61 |
|
|
|
| 6 |
A |
1140 |
1079 |
69.35 |
|
|
|
| 7 |
A |
697 |
659 |
16.68 |
|
|
|
| 8 |
A |
627 |
594 |
11.44 |
|
|
|
| 9 |
A |
428 |
405 |
374.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7408.5 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7012.1 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.