Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3616 |
3616 |
12.99 |
97.07 |
0.60 |
0.75 |
2 |
A' |
3447 |
3447 |
11.11 |
254.01 |
0.25 |
0.40 |
3 |
A' |
2952 |
2952 |
133.41 |
123.81 |
0.44 |
0.61 |
4 |
A' |
1721 |
1721 |
9.44 |
23.78 |
0.44 |
0.61 |
5 |
A' |
1448 |
1448 |
17.38 |
10.81 |
0.50 |
0.67 |
6 |
A' |
1415 |
1415 |
14.16 |
5.28 |
0.42 |
0.59 |
7 |
A' |
1083 |
1083 |
22.59 |
9.56 |
0.55 |
0.71 |
8 |
A" |
1174 |
1174 |
10.13 |
1.13 |
0.75 |
0.86 |
9 |
A" |
802 |
802 |
188.64 |
0.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8828.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8828.4 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.