Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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' |
3505 |
3505 |
8.94 |
|
|
|
| 2 |
A' |
3190 |
3190 |
5.51 |
|
|
|
| 3 |
A' |
2121 |
2121 |
325.80 |
|
|
|
| 4 |
A' |
1457 |
1457 |
5.41 |
|
|
|
| 5 |
A' |
1160 |
1160 |
28.26 |
|
|
|
| 6 |
A' |
1051 |
1051 |
226.26 |
|
|
|
| 7 |
A' |
694 |
694 |
107.06 |
|
|
|
| 8 |
A' |
479 |
479 |
23.18 |
|
|
|
| 9 |
A" |
3280 |
3280 |
0.04 |
|
|
|
| 10 |
A" |
1022 |
1022 |
0.61 |
|
|
|
| 11 |
A" |
918 |
918 |
62.13 |
|
|
|
| 12 |
A" |
423 |
423 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9649.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9649.7 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.