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' |
3655 |
3655 |
49.00 |
119.08 |
0.31 |
0.48 |
2 |
A' |
2352 |
2352 |
117.90 |
93.37 |
0.22 |
0.36 |
3 |
A' |
2293 |
2293 |
126.40 |
124.54 |
0.10 |
0.18 |
4 |
A' |
1103 |
1103 |
267.24 |
13.96 |
0.66 |
0.79 |
5 |
A' |
989 |
989 |
118.18 |
22.47 |
0.75 |
0.85 |
6 |
A' |
959 |
959 |
0.55 |
15.25 |
0.61 |
0.76 |
7 |
A' |
811 |
811 |
140.51 |
9.31 |
0.32 |
0.49 |
8 |
A' |
717 |
717 |
182.98 |
5.34 |
0.69 |
0.81 |
9 |
A" |
2282 |
2282 |
214.07 |
54.08 |
0.75 |
0.86 |
10 |
A" |
956 |
956 |
104.82 |
24.62 |
0.75 |
0.86 |
11 |
A" |
775 |
775 |
96.22 |
10.50 |
0.75 |
0.86 |
12 |
A" |
278 |
278 |
151.73 |
3.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8585.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8585.1 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.