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' |
3462 |
3237 |
1.46 |
|
|
|
2 |
A' |
1683 |
1574 |
38.28 |
|
|
|
3 |
A' |
1250 |
1169 |
89.86 |
|
|
|
4 |
A' |
916 |
856 |
11.27 |
|
|
|
5 |
A" |
3592 |
3359 |
0.02 |
|
|
|
6 |
A" |
1293 |
1209 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6097.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5702.2 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.