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 |
A1 |
3157 |
3157 |
12.28 |
90.75 |
0.09 |
0.16 |
| 2 |
A1 |
1492 |
1492 |
0.07 |
11.98 |
0.73 |
0.85 |
| 3 |
A1 |
717 |
717 |
13.03 |
12.79 |
0.11 |
0.21 |
| 4 |
A1 |
291 |
291 |
0.30 |
8.01 |
0.57 |
0.73 |
| 5 |
A2 |
1223 |
1223 |
0.00 |
9.58 |
0.75 |
0.86 |
| 6 |
B1 |
3237 |
3237 |
0.73 |
56.49 |
0.75 |
0.86 |
| 7 |
B1 |
924 |
924 |
4.57 |
2.78 |
0.75 |
0.86 |
| 8 |
B2 |
1348 |
1348 |
54.25 |
3.99 |
0.75 |
0.86 |
| 9 |
B2 |
753 |
753 |
160.75 |
5.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6571.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6571.5 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.