Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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 |
3139 |
3139 |
5.12 |
91.48 |
0.05 |
0.10 |
2 |
A1 |
1484 |
1484 |
0.10 |
6.76 |
0.66 |
0.80 |
3 |
A1 |
723 |
723 |
10.70 |
16.18 |
0.07 |
0.12 |
4 |
A1 |
288 |
288 |
0.37 |
3.83 |
0.41 |
0.58 |
5 |
A2 |
1192 |
1192 |
0.00 |
1.87 |
0.75 |
0.86 |
6 |
B1 |
3216 |
3216 |
0.43 |
47.47 |
0.75 |
0.86 |
7 |
B1 |
914 |
914 |
1.25 |
0.50 |
0.75 |
0.86 |
8 |
B2 |
1304 |
1304 |
39.11 |
0.02 |
0.75 |
0.86 |
9 |
B2 |
759 |
759 |
138.14 |
3.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6509.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6509.3 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.