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' |
3512 |
3512 |
12.68 |
95.29 |
0.54 |
0.70 |
| 2 |
A' |
3323 |
3323 |
15.99 |
260.32 |
0.29 |
0.45 |
| 3 |
A' |
2837 |
2837 |
145.94 |
119.80 |
0.45 |
0.62 |
| 4 |
A' |
1770 |
1770 |
8.36 |
29.40 |
0.44 |
0.61 |
| 5 |
A' |
1452 |
1452 |
34.06 |
13.00 |
0.75 |
0.86 |
| 6 |
A' |
1345 |
1345 |
6.14 |
3.48 |
0.07 |
0.13 |
| 7 |
A' |
1098 |
1098 |
26.39 |
12.00 |
0.63 |
0.77 |
| 8 |
A" |
1174 |
1174 |
10.48 |
0.83 |
0.75 |
0.86 |
| 9 |
A" |
910 |
910 |
247.44 |
1.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8710.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8710.3 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.