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' |
3254 |
3122 |
4.77 |
|
|
|
| 2 |
A' |
3155 |
3027 |
5.78 |
|
|
|
| 3 |
A' |
2171 |
2083 |
164.59 |
|
|
|
| 4 |
A' |
1521 |
1460 |
0.87 |
|
|
|
| 5 |
A' |
1063 |
1020 |
48.11 |
|
|
|
| 6 |
A' |
950 |
911 |
10.79 |
|
|
|
| 7 |
A' |
787 |
756 |
5.08 |
|
|
|
| 8 |
A" |
932 |
894 |
87.76 |
|
|
|
| 9 |
A" |
837 |
803 |
16.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7334.7 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 7037.6 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.