Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
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' |
3927 |
3927 |
86.99 |
73.15 |
0.27 |
0.42 |
2 |
A' |
2297 |
2297 |
99.55 |
94.43 |
0.21 |
0.35 |
3 |
A' |
2251 |
2251 |
97.61 |
135.62 |
0.08 |
0.16 |
4 |
A' |
1029 |
1029 |
189.44 |
4.52 |
0.70 |
0.82 |
5 |
A' |
997 |
997 |
98.42 |
10.22 |
0.75 |
0.86 |
6 |
A' |
932 |
932 |
36.76 |
8.75 |
0.60 |
0.75 |
7 |
A' |
858 |
858 |
157.44 |
6.61 |
0.18 |
0.30 |
8 |
A' |
702 |
702 |
66.19 |
4.22 |
0.67 |
0.80 |
9 |
A" |
2242 |
2242 |
172.51 |
52.28 |
0.75 |
0.86 |
10 |
A" |
973 |
973 |
78.05 |
12.02 |
0.75 |
0.86 |
11 |
A" |
728 |
728 |
67.09 |
7.63 |
0.75 |
0.86 |
12 |
A" |
219 |
219 |
101.55 |
1.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8577.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8577.8 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.