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 |
2696 |
2579 |
9.56 |
|
|
|
| 2 |
A |
951 |
910 |
1.63 |
|
|
|
| 3 |
A |
516 |
494 |
0.14 |
|
|
|
| 4 |
A |
454 |
434 |
18.49 |
|
|
|
| 5 |
B |
2698 |
2580 |
12.56 |
|
|
|
| 6 |
B |
957 |
915 |
10.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4136.1 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3956.2 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.