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 |
A1 |
3098 |
2959 |
25.97 |
|
|
|
2 |
A1 |
1544 |
1475 |
2.76 |
|
|
|
3 |
A1 |
1133 |
1082 |
2.49 |
|
|
|
4 |
B1 |
1029 |
983 |
62.12 |
|
|
|
5 |
B2 |
3188 |
3045 |
10.83 |
|
|
|
6 |
B2 |
1048 |
1001 |
9.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5519.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5272.0 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.