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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -166.156364 |
Energy at 298.15K | -166.157660 |
HF Energy | -165.675207 |
Nuclear repulsion energy | 48.640592 |
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 CCSD(T)=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 |
3972 |
3858 |
|
|
|
|
2 |
A |
691 |
671 |
|
|
|
|
3 |
A |
535 |
520 |
|
|
|
|
4 |
A |
281 |
273 |
|
|
|
|
5 |
A |
197 |
192 |
|
|
|
|
6 |
B |
3971 |
3857 |
|
|
|
|
7 |
B |
1473 |
1431 |
|
|
|
|
8 |
B |
533 |
517 |
|
|
|
|
9 |
B |
259 |
252 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5956.7 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5785.1 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.
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.026 |
O2 |
0.000 |
1.436 |
-0.057 |
O3 |
0.000 |
-1.436 |
-0.057 |
H4 |
0.560 |
2.061 |
0.403 |
H5 |
-0.560 |
-2.061 |
0.403 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4379 | 1.4379 | 2.1691 | 2.1691 |
O2 | 1.4379 | | 2.8711 | 0.9573 | 3.5711 | O3 | 1.4379 | 2.8711 | | 3.5711 | 0.9573 | H4 | 2.1691 | 0.9573 | 3.5711 | | 4.2720 | H5 | 2.1691 | 3.5711 | 0.9573 | 4.2720 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
128.688 |
|
Be1 |
O3 |
H5 |
128.688 |
O2 |
Be1 |
O3 |
173.439 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability