Vibrational Frequencies calculated at CCD/6-31+G**
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' |
3247 |
3060 |
13.91 |
|
|
|
2 |
A' |
1401 |
1320 |
91.46 |
|
|
|
3 |
A' |
1145 |
1079 |
231.91 |
|
|
|
4 |
A' |
860 |
810 |
125.60 |
|
|
|
5 |
A' |
596 |
561 |
7.02 |
|
|
|
6 |
A' |
424 |
400 |
2.02 |
|
|
|
7 |
A" |
1405 |
1324 |
26.10 |
|
|
|
8 |
A" |
1172 |
1105 |
237.02 |
|
|
|
9 |
A" |
374 |
353 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5311.8 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5005.3 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.