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 |
3210 |
3210 |
1.44 |
86.72 |
0.10 |
0.17 |
2 |
A1 |
1500 |
1500 |
0.00 |
14.40 |
0.74 |
0.85 |
3 |
A1 |
632 |
632 |
16.17 |
19.02 |
0.13 |
0.23 |
4 |
A1 |
256 |
256 |
0.87 |
10.92 |
0.58 |
0.73 |
5 |
A2 |
1166 |
1166 |
0.00 |
17.36 |
0.75 |
0.86 |
6 |
B1 |
3312 |
3312 |
0.47 |
52.14 |
0.75 |
0.86 |
7 |
B1 |
875 |
875 |
2.63 |
6.02 |
0.75 |
0.86 |
8 |
B2 |
1292 |
1292 |
43.48 |
2.54 |
0.75 |
0.86 |
9 |
B2 |
666 |
666 |
137.36 |
9.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6453.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6453.9 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.