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 |
A' |
3334 |
3334 |
0.29 |
|
|
|
| 2 |
A' |
3234 |
3234 |
5.08 |
|
|
|
| 3 |
A' |
1730 |
1730 |
112.47 |
|
|
|
| 4 |
A' |
1496 |
1496 |
1.21 |
|
|
|
| 5 |
A' |
1235 |
1235 |
153.30 |
|
|
|
| 6 |
A' |
988 |
988 |
28.73 |
|
|
|
| 7 |
A' |
664 |
664 |
52.55 |
|
|
|
| 8 |
A' |
421 |
421 |
0.79 |
|
|
|
| 9 |
A' |
376 |
376 |
0.42 |
|
|
|
| 10 |
A" |
940 |
940 |
89.48 |
|
|
|
| 11 |
A" |
744 |
744 |
0.77 |
|
|
|
| 12 |
A" |
544 |
544 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7852.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7852.7 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.