Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3315 |
3315 |
0.08 |
|
|
|
| 2 |
A' |
3208 |
3208 |
2.58 |
|
|
|
| 3 |
A' |
1722 |
1722 |
156.67 |
|
|
|
| 4 |
A' |
1431 |
1431 |
3.79 |
|
|
|
| 5 |
A' |
1212 |
1212 |
206.07 |
|
|
|
| 6 |
A' |
972 |
972 |
45.15 |
|
|
|
| 7 |
A' |
698 |
698 |
51.54 |
|
|
|
| 8 |
A' |
436 |
436 |
1.26 |
|
|
|
| 9 |
A' |
377 |
377 |
0.03 |
|
|
|
| 10 |
A" |
849 |
849 |
73.26 |
|
|
|
| 11 |
A" |
732 |
732 |
0.31 |
|
|
|
| 12 |
A" |
529 |
529 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7739.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7739.4 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.