Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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' |
3807 |
3807 |
7.48 |
47.59 |
0.68 |
0.81 |
2 |
A' |
3578 |
3578 |
2.29 |
89.81 |
0.18 |
0.30 |
3 |
A' |
3144 |
3144 |
67.10 |
47.29 |
0.39 |
0.56 |
4 |
A' |
1830 |
1830 |
9.64 |
16.62 |
0.66 |
0.79 |
5 |
A' |
1539 |
1539 |
15.58 |
7.25 |
0.74 |
0.85 |
6 |
A' |
1442 |
1442 |
12.47 |
10.15 |
0.20 |
0.34 |
7 |
A' |
1103 |
1103 |
10.29 |
3.96 |
0.56 |
0.72 |
8 |
A" |
1211 |
1211 |
2.70 |
0.86 |
0.75 |
0.86 |
9 |
A" |
760 |
760 |
170.85 |
0.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9207.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9207.0 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.