Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3617 |
3617 |
8.31 |
|
|
|
| 2 |
A' |
3451 |
3451 |
50.73 |
|
|
|
| 3 |
A' |
1817 |
1817 |
66.87 |
|
|
|
| 4 |
A' |
1541 |
1541 |
4.74 |
|
|
|
| 5 |
A' |
1333 |
1333 |
113.76 |
|
|
|
| 6 |
A' |
1030 |
1030 |
6.75 |
|
|
|
| 7 |
A' |
711 |
711 |
32.82 |
|
|
|
| 8 |
A' |
411 |
411 |
0.97 |
|
|
|
| 9 |
A' |
351 |
351 |
1.77 |
|
|
|
| 10 |
A" |
890 |
890 |
34.05 |
|
|
|
| 11 |
A" |
752 |
752 |
0.04 |
|
|
|
| 12 |
A" |
509 |
509 |
2.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8205.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8205.9 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.