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 |
A' |
3881 |
3707 |
21.15 |
|
|
|
2 |
A' |
3503 |
3346 |
2.17 |
|
|
|
3 |
A' |
1767 |
1688 |
28.12 |
|
|
|
4 |
A' |
1492 |
1425 |
30.67 |
|
|
|
5 |
A' |
1225 |
1170 |
151.32 |
|
|
|
6 |
A' |
1017 |
971 |
10.15 |
|
|
|
7 |
A" |
3586 |
3425 |
0.31 |
|
|
|
8 |
A" |
1385 |
1323 |
0.00 |
|
|
|
9 |
A" |
441 |
421 |
222.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9148.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8737.4 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.