Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| 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' |
3803 |
3803 |
1.38 |
|
|
|
| 2 |
A' |
3430 |
3430 |
36.71 |
|
|
|
| 3 |
A' |
2016 |
2016 |
137.57 |
|
|
|
| 4 |
A' |
1572 |
1572 |
0.78 |
|
|
|
| 5 |
A' |
1207 |
1207 |
93.18 |
|
|
|
| 6 |
A' |
1004 |
1004 |
19.16 |
|
|
|
| 7 |
A' |
815 |
815 |
38.54 |
|
|
|
| 8 |
A' |
356 |
356 |
14.73 |
|
|
|
| 9 |
A" |
3560 |
3560 |
1.95 |
|
|
|
| 10 |
A" |
905 |
905 |
42.43 |
|
|
|
| 11 |
A" |
765 |
765 |
54.02 |
|
|
|
| 12 |
A" |
333 |
333 |
2.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9882.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9882.6 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.