Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
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' |
3926 |
3926 |
71.91 |
85.56 |
0.28 |
0.43 |
2 |
A' |
2324 |
2324 |
132.42 |
98.47 |
0.24 |
0.39 |
3 |
A' |
2270 |
2270 |
122.74 |
147.68 |
0.09 |
0.16 |
4 |
A' |
1052 |
1052 |
245.22 |
15.62 |
0.70 |
0.82 |
5 |
A' |
1000 |
1000 |
118.71 |
18.58 |
0.75 |
0.86 |
6 |
A' |
922 |
922 |
47.84 |
11.37 |
0.72 |
0.83 |
7 |
A' |
853 |
853 |
165.99 |
8.10 |
0.18 |
0.31 |
8 |
A' |
705 |
705 |
76.55 |
5.80 |
0.69 |
0.81 |
9 |
A" |
2264 |
2264 |
227.52 |
60.70 |
0.75 |
0.86 |
10 |
A" |
972 |
972 |
98.41 |
21.09 |
0.75 |
0.86 |
11 |
A" |
744 |
744 |
82.83 |
11.17 |
0.75 |
0.86 |
12 |
A" |
224 |
224 |
118.85 |
2.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8627.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8627.5 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.