Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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 |
3517 |
3517 |
4.93 |
89.80 |
0.32 |
0.48 |
2 |
A |
3168 |
3168 |
47.89 |
75.04 |
0.41 |
0.58 |
3 |
A |
3057 |
3057 |
81.48 |
86.07 |
0.20 |
0.33 |
4 |
A |
1612 |
1612 |
2.92 |
14.87 |
0.73 |
0.84 |
5 |
A |
1500 |
1500 |
37.41 |
10.05 |
0.74 |
0.85 |
6 |
A |
1423 |
1423 |
15.07 |
10.89 |
0.75 |
0.86 |
7 |
A |
1286 |
1286 |
8.15 |
11.96 |
0.73 |
0.84 |
8 |
A |
1094 |
1094 |
15.99 |
6.04 |
0.40 |
0.57 |
9 |
A |
1076 |
1076 |
180.09 |
2.87 |
0.64 |
0.78 |
10 |
A |
1015 |
1015 |
98.66 |
3.50 |
0.18 |
0.30 |
11 |
A |
529 |
529 |
78.15 |
2.75 |
0.67 |
0.80 |
12 |
A |
384 |
384 |
116.21 |
8.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9830.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9830.4 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.