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' |
3531 |
3401 |
9141.17 |
65275.85 |
0.56 |
0.72 |
| 2 |
A' |
2387 |
2299 |
32.48 |
2179.22 |
0.56 |
0.72 |
| 3 |
A' |
968 |
933 |
207.47 |
1105.87 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 3443.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3316.0 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.