Jump to
S1C2
Energy calculated at MP2=FULL/3-21G*
| | hartrees |
| Energy at 0K | -89.743241 |
| Energy at 298.15K | |
| HF Energy | -89.604680 |
| Nuclear repulsion energy | 17.492223 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/3-21G*
Geometric Data calculated at MP2=FULL/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G*
| | hartrees |
| Energy at 0K | -89.744864 |
| Energy at 298.15K | -89.744547 |
| HF Energy | -89.606172 |
| Nuclear repulsion energy | 17.371290 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3877 |
3675 |
219.83 |
|
|
|
| 2 |
Σ |
1416 |
1343 |
60.04 |
|
|
|
| 3 |
Π |
263 |
250 |
231.78 |
|
|
|
| 3 |
Π |
263 |
250 |
231.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2909.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2758.4 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.
Geometric Data calculated at MP2=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.356 |
| Be2 |
0.000 |
0.000 |
-1.044 |
| H3 |
0.000 |
0.000 |
1.323 |
Atom - Atom Distances (Å)
| |
O1 |
Be2 |
H3 |
| O1 | | 1.3999 | 0.9664 |
Be2 | 1.3999 | | 2.3663 | H3 | 0.9664 | 2.3663 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Be2 |
O1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability