Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
| 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' |
3636 |
3636 |
35.05 |
72.71 |
0.68 |
0.81 |
| 2 |
A' |
3487 |
3487 |
0.03 |
208.62 |
0.20 |
0.33 |
| 3 |
A' |
3003 |
3003 |
88.74 |
142.22 |
0.44 |
0.61 |
| 4 |
A' |
1697 |
1697 |
20.01 |
10.06 |
0.58 |
0.73 |
| 5 |
A' |
1462 |
1462 |
12.06 |
17.36 |
0.26 |
0.41 |
| 6 |
A' |
1410 |
1410 |
17.28 |
1.50 |
0.72 |
0.84 |
| 7 |
A' |
1079 |
1079 |
19.27 |
5.23 |
0.48 |
0.65 |
| 8 |
A" |
1191 |
1191 |
10.66 |
1.55 |
0.75 |
0.86 |
| 9 |
A" |
826 |
826 |
155.96 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8894.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8894.5 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.