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' |
3452 |
3297 |
0.04 |
|
|
|
2 |
A' |
1398 |
1335 |
45.87 |
|
|
|
3 |
A' |
1067 |
1019 |
32.47 |
|
|
|
4 |
A' |
536 |
512 |
3.72 |
|
|
|
5 |
A" |
1546 |
1477 |
11.03 |
|
|
|
6 |
A" |
1024 |
978 |
127.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4511.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4308.5 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.