Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3882 |
3659 |
56.51 |
48.36 |
0.21 |
0.35 |
2 |
A' |
3520 |
3318 |
0.69 |
97.57 |
0.08 |
0.15 |
3 |
A' |
1682 |
1586 |
17.11 |
3.20 |
0.62 |
0.76 |
4 |
A' |
1410 |
1329 |
29.37 |
2.81 |
0.22 |
0.36 |
5 |
A' |
1161 |
1094 |
129.77 |
1.81 |
0.10 |
0.18 |
6 |
A' |
962 |
907 |
12.81 |
10.49 |
0.21 |
0.35 |
7 |
A" |
3614 |
3407 |
8.13 |
43.68 |
0.75 |
0.86 |
8 |
A" |
1350 |
1273 |
0.11 |
2.95 |
0.75 |
0.86 |
9 |
A" |
434 |
409 |
173.70 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9007.3 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 8491.2 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.