Vibrational Frequencies calculated at CID/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' |
1274 |
1177 |
241.11 |
|
|
|
2 |
A' |
668 |
617 |
13.12 |
|
|
|
3 |
A' |
480 |
443 |
2.51 |
|
|
|
4 |
A' |
302 |
279 |
0.17 |
|
|
|
5 |
A" |
1007 |
930 |
296.13 |
|
|
|
6 |
A" |
400 |
369 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2064.9 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1907.4 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.