Vibrational Frequencies calculated at CCD/6-31G**
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' |
3522 |
3302 |
4.74 |
|
|
|
2 |
A' |
3247 |
3045 |
37.52 |
|
|
|
3 |
A' |
3141 |
2945 |
34.45 |
|
|
|
4 |
A' |
1753 |
1643 |
14.25 |
|
|
|
5 |
A' |
1539 |
1443 |
2.87 |
|
|
|
6 |
A' |
1417 |
1329 |
38.51 |
|
|
|
7 |
A' |
1101 |
1032 |
37.17 |
|
|
|
8 |
A" |
1195 |
1120 |
49.15 |
|
|
|
9 |
A" |
1106 |
1037 |
11.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9009.5 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8447.3 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.