Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
| 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 |
3130 |
3130 |
16.20 |
124.97 |
0.11 |
0.21 |
| 2 |
A1 |
1530 |
1530 |
8.94 |
13.66 |
0.45 |
0.62 |
| 3 |
A1 |
882 |
882 |
3.36 |
20.51 |
0.29 |
0.45 |
| 4 |
B1 |
981 |
981 |
65.23 |
0.00 |
0.75 |
0.86 |
| 5 |
B2 |
3228 |
3228 |
4.03 |
91.55 |
0.75 |
0.86 |
| 6 |
B2 |
963 |
963 |
9.44 |
4.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5356.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5356.8 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.