Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2990 |
2846 |
93.92 |
|
|
|
2 |
A1 |
1424 |
1356 |
0.55 |
|
|
|
3 |
A1 |
1305 |
1243 |
6.17 |
|
|
|
4 |
A2 |
1256 |
1196 |
0.00 |
|
|
|
5 |
B2 |
2868 |
2731 |
135.25 |
|
|
|
6 |
B2 |
1565 |
1489 |
77.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5703.9 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5430.1 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.