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' |
3125 |
2923 |
88.84 |
|
|
|
2 |
A' |
1929 |
1804 |
691.87 |
|
|
|
3 |
A' |
1417 |
1325 |
4.20 |
|
|
|
4 |
A' |
1025 |
958 |
107.75 |
|
|
|
5 |
A' |
573 |
536 |
48.33 |
|
|
|
6 |
A" |
1041 |
973 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4554.6 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4259.4 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.