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' |
3412 |
3412 |
63.74 |
|
|
|
| 2 |
A' |
3300 |
3300 |
0.36 |
|
|
|
| 3 |
A' |
2073 |
2073 |
50.35 |
|
|
|
| 4 |
A' |
1593 |
1593 |
0.65 |
|
|
|
| 5 |
A' |
1230 |
1230 |
3.59 |
|
|
|
| 6 |
A' |
968 |
968 |
289.10 |
|
|
|
| 7 |
A' |
644 |
644 |
57.27 |
|
|
|
| 8 |
A' |
447 |
447 |
9.31 |
|
|
|
| 9 |
A" |
3588 |
3588 |
1.00 |
|
|
|
| 10 |
A" |
1196 |
1196 |
8.51 |
|
|
|
| 11 |
A" |
1004 |
1004 |
1.05 |
|
|
|
| 12 |
A" |
336 |
336 |
3.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9895.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9895.1 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.