Vibrational Frequencies calculated at B2PLYP=FULL/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 |
1101 |
1101 |
255.92 |
1.63 |
0.72 |
0.83 |
2 |
A1 |
619 |
619 |
25.89 |
6.40 |
0.00 |
0.01 |
3 |
A1 |
423 |
423 |
0.35 |
10.37 |
0.22 |
0.37 |
4 |
A1 |
262 |
262 |
0.01 |
3.87 |
0.66 |
0.80 |
5 |
A2 |
304 |
304 |
0.00 |
2.34 |
0.75 |
0.86 |
6 |
B1 |
820 |
820 |
443.53 |
2.50 |
0.75 |
0.86 |
7 |
B1 |
405 |
405 |
0.66 |
5.34 |
0.75 |
0.86 |
8 |
B2 |
1222 |
1222 |
158.93 |
0.53 |
0.75 |
0.86 |
9 |
B2 |
410 |
410 |
3.68 |
2.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2782.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2782.3 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.