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S1C2
Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
Geometric Data calculated at MP2/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -166.273630 |
| Energy at 298.15K | -166.275052 |
| HF Energy | -165.724950 |
| Nuclear repulsion energy | 48.656935 |
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/aug-cc-pVTZ
| 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 |
3987 |
3799 |
24.37 |
|
|
|
| 2 |
A |
731 |
696 |
1.87 |
|
|
|
| 3 |
A |
546 |
520 |
86.25 |
|
|
|
| 4 |
A |
315 |
300 |
30.46 |
|
|
|
| 5 |
A |
192 |
183 |
135.41 |
|
|
|
| 6 |
B |
3986 |
3798 |
207.51 |
|
|
|
| 7 |
B |
1512 |
1441 |
408.71 |
|
|
|
| 8 |
B |
543 |
517 |
323.52 |
|
|
|
| 9 |
B |
308 |
293 |
70.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6059.0 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5773.6 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/aug-cc-pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Be1 |
0.000 |
0.000 |
0.009 |
| O2 |
0.000 |
1.437 |
-0.054 |
| O3 |
0.000 |
-1.437 |
-0.054 |
| H4 |
0.550 |
2.059 |
0.415 |
| H5 |
-0.550 |
-2.059 |
0.415 |
Atom - Atom Distances (Å)
| |
Be1 |
O2 |
O3 |
H4 |
H5 |
| Be1 | | 1.4381 | 1.4381 | 2.1697 | 2.1697 |
O2 | 1.4381 | | 2.8735 | 0.9541 | 3.5698 | O3 | 1.4381 | 2.8735 | | 3.5698 | 0.9541 | H4 | 2.1697 | 0.9541 | 3.5698 | | 4.2627 | H5 | 2.1697 | 3.5698 | 0.9541 | 4.2627 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Be1 |
O2 |
H4 |
129.060 |
|
Be1 |
O3 |
H5 |
129.060 |
| O2 |
Be1 |
O3 |
174.992 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability