Vibrational Frequencies calculated at MP2/LANL2DZ
| 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' |
3639 |
3505 |
23.68 |
71.66 |
0.67 |
0.80 |
| 2 |
A' |
3474 |
3345 |
0.61 |
192.67 |
0.22 |
0.36 |
| 3 |
A' |
2894 |
2787 |
153.52 |
121.21 |
0.43 |
0.60 |
| 4 |
A' |
1759 |
1694 |
21.55 |
14.40 |
0.44 |
0.61 |
| 5 |
A' |
1434 |
1381 |
44.74 |
12.57 |
0.75 |
0.86 |
| 6 |
A' |
1352 |
1302 |
26.86 |
16.13 |
0.17 |
0.29 |
| 7 |
A' |
1086 |
1046 |
23.33 |
7.10 |
0.74 |
0.85 |
| 8 |
A" |
1161 |
1119 |
22.06 |
0.60 |
0.75 |
0.86 |
| 9 |
A" |
957 |
922 |
287.23 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8877.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8550.1 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.