Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
3917 |
3917 |
67.42 |
88.56 |
0.30 |
0.46 |
2 |
A' |
2301 |
2301 |
110.76 |
131.83 |
0.22 |
0.36 |
3 |
A' |
2246 |
2246 |
118.64 |
179.88 |
0.10 |
0.19 |
4 |
A' |
1047 |
1047 |
265.46 |
19.23 |
0.73 |
0.84 |
5 |
A' |
992 |
992 |
132.92 |
24.86 |
0.75 |
0.86 |
6 |
A' |
916 |
916 |
16.25 |
13.31 |
0.70 |
0.82 |
7 |
A' |
831 |
831 |
215.97 |
9.30 |
0.30 |
0.47 |
8 |
A' |
706 |
706 |
95.36 |
8.55 |
0.74 |
0.85 |
9 |
A" |
2235 |
2235 |
209.93 |
82.68 |
0.75 |
0.86 |
10 |
A" |
963 |
963 |
106.39 |
27.89 |
0.75 |
0.86 |
11 |
A" |
740 |
740 |
93.91 |
16.84 |
0.75 |
0.86 |
12 |
A" |
222 |
222 |
149.56 |
2.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8557.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8557.5 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.