Vibrational Frequencies calculated at MP2/SDD
| 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' |
3638 |
3512 |
23.90 |
71.41 |
0.66 |
0.80 |
| 2 |
A' |
3472 |
3351 |
0.61 |
193.45 |
0.22 |
0.36 |
| 3 |
A' |
2892 |
2792 |
154.13 |
121.43 |
0.43 |
0.60 |
| 4 |
A' |
1759 |
1698 |
21.49 |
14.44 |
0.44 |
0.61 |
| 5 |
A' |
1434 |
1385 |
44.86 |
12.47 |
0.75 |
0.86 |
| 6 |
A' |
1351 |
1304 |
27.25 |
16.26 |
0.17 |
0.29 |
| 7 |
A' |
1086 |
1048 |
23.21 |
7.11 |
0.74 |
0.85 |
| 8 |
A" |
1162 |
1121 |
21.86 |
0.57 |
0.75 |
0.86 |
| 9 |
A" |
956 |
923 |
286.05 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8874.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8566.7 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.