Vibrational Frequencies calculated at CCD/3-21G
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 |
3544 |
3446 |
5.02 |
|
|
|
2 |
A |
3259 |
3169 |
24.68 |
|
|
|
3 |
A |
3115 |
3028 |
18.17 |
|
|
|
4 |
A |
1540 |
1498 |
7.01 |
|
|
|
5 |
A |
1405 |
1366 |
36.92 |
|
|
|
6 |
A |
1133 |
1101 |
37.19 |
|
|
|
7 |
A |
1066 |
1037 |
92.41 |
|
|
|
8 |
A |
697 |
678 |
56.69 |
|
|
|
9 |
A |
426 |
414 |
132.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8092.6 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 7868.4 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.