Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z
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 |
2303 |
2303 |
63.62 |
218.79 |
0.04 |
0.07 |
2 |
A1 |
969 |
969 |
107.38 |
6.07 |
0.74 |
0.85 |
3 |
A1 |
525 |
525 |
42.38 |
16.77 |
0.04 |
0.08 |
4 |
A1 |
186 |
186 |
2.59 |
2.29 |
0.62 |
0.76 |
5 |
A2 |
719 |
719 |
0.00 |
4.26 |
0.75 |
0.86 |
6 |
B1 |
2316 |
2316 |
78.09 |
68.27 |
0.75 |
0.86 |
7 |
B1 |
602 |
602 |
32.04 |
1.11 |
0.75 |
0.86 |
8 |
B2 |
885 |
885 |
238.63 |
1.57 |
0.75 |
0.86 |
9 |
B2 |
585 |
585 |
138.90 |
3.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4545.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4545.3 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.