Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3169 |
3169 |
20.41 |
176.45 |
0.15 |
0.26 |
2 |
A1 |
1824 |
1824 |
375.84 |
7.89 |
0.09 |
0.16 |
3 |
A1 |
1403 |
1403 |
0.92 |
15.71 |
0.55 |
0.71 |
4 |
A1 |
856 |
856 |
12.73 |
31.72 |
0.29 |
0.45 |
5 |
B1 |
700 |
700 |
96.89 |
1.66 |
0.75 |
0.86 |
6 |
B1 |
408 |
408 |
4.65 |
0.53 |
0.75 |
0.86 |
7 |
B2 |
3254 |
3254 |
1.79 |
108.18 |
0.75 |
0.86 |
8 |
B2 |
957 |
957 |
0.04 |
0.88 |
0.75 |
0.86 |
9 |
B2 |
360 |
360 |
3.32 |
0.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6466.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6466.0 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.