Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3198 |
3086 |
13.72 |
|
|
|
| 2 |
A1 |
2218 |
2141 |
321.58 |
|
|
|
| 3 |
A1 |
1448 |
1397 |
28.30 |
|
|
|
| 4 |
A1 |
1224 |
1181 |
1.28 |
|
|
|
| 5 |
B1 |
587 |
567 |
1.41 |
|
|
|
| 6 |
B1 |
426 |
411 |
118.38 |
|
|
|
| 7 |
B2 |
3322 |
3205 |
1.91 |
|
|
|
| 8 |
B2 |
1122 |
1083 |
1.90 |
|
|
|
| 9 |
B2 |
428 |
413 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6986.0 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 6741.5 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.