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' |
3256 |
3110 |
2.23 |
|
|
|
2 |
A' |
3164 |
3022 |
4.66 |
|
|
|
3 |
A' |
2426 |
2317 |
113.90 |
|
|
|
4 |
A' |
1495 |
1428 |
1.58 |
|
|
|
5 |
A' |
1074 |
1025 |
39.09 |
|
|
|
6 |
A' |
1027 |
981 |
3.26 |
|
|
|
7 |
A' |
776 |
742 |
0.59 |
|
|
|
8 |
A" |
923 |
882 |
40.83 |
|
|
|
9 |
A" |
868 |
829 |
44.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7504.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7167.2 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.