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S1C2
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -166.136219 |
| Energy at 298.15K | -166.137516 |
| HF Energy | -165.675140 |
| Nuclear repulsion energy | 48.563583 |
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/aug-cc-pVDZ
| 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 |
3980 |
3858 |
19.14 |
|
|
|
| 2 |
A |
693 |
672 |
1.43 |
|
|
|
| 3 |
A |
530 |
514 |
84.02 |
|
|
|
| 4 |
A |
287 |
278 |
18.27 |
|
|
|
| 5 |
A |
191 |
185 |
158.54 |
|
|
|
| 6 |
B |
3979 |
3856 |
205.70 |
|
|
|
| 7 |
B |
1471 |
1426 |
401.46 |
|
|
|
| 8 |
B |
528 |
512 |
332.04 |
|
|
|
| 9 |
B |
265 |
257 |
59.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5962.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5778.7 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.
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Be1 |
0.000 |
0.000 |
0.028 |
| O2 |
0.000 |
1.438 |
-0.056 |
| O3 |
0.000 |
-1.438 |
-0.056 |
| H4 |
0.563 |
2.070 |
0.392 |
| H5 |
-0.563 |
-2.070 |
0.392 |
Atom - Atom Distances (Å)
| |
Be1 |
O2 |
O3 |
H4 |
H5 |
| Be1 | | 1.4404 | 1.4404 | 2.1756 | 2.1756 |
O2 | 1.4404 | | 2.8759 | 0.9576 | 3.5808 | O3 | 1.4404 | 2.8759 | | 3.5808 | 0.9576 | H4 | 2.1756 | 0.9576 | 3.5808 | | 4.2898 | H5 | 2.1756 | 3.5808 | 0.9576 | 4.2898 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Be1 |
O2 |
H4 |
129.138 |
|
Be1 |
O3 |
H5 |
129.138 |
| O2 |
Be1 |
O3 |
173.280 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability