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S1C2
Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -166.341300 |
Energy at 298.15K | -166.342686 |
HF Energy | -165.737031 |
Nuclear repulsion energy | 48.888113 |
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)/aug-cc-pVQZ
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 |
4004 |
3849 |
|
|
|
|
2 |
A |
740 |
712 |
|
|
|
|
3 |
A |
540 |
519 |
|
|
|
|
4 |
A |
313 |
301 |
|
|
|
|
5 |
A |
180 |
173 |
|
|
|
|
6 |
B |
4003 |
3848 |
|
|
|
|
7 |
B |
1530 |
1471 |
|
|
|
|
8 |
B |
537 |
516 |
|
|
|
|
9 |
B |
302 |
290 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6073.6 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 5839.2 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)/aug-cc-pVQZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.003 |
O2 |
0.000 |
1.429 |
-0.051 |
O3 |
0.000 |
-1.429 |
-0.051 |
H4 |
0.553 |
2.054 |
0.405 |
H5 |
-0.553 |
-2.054 |
0.405 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4304 | 1.4304 | 2.1645 | 2.1645 |
O2 | 1.4304 | | 2.8587 | 0.9510 | 3.5561 | O3 | 1.4304 | 2.8587 | | 3.5561 | 0.9510 | H4 | 2.1645 | 0.9510 | 3.5561 | | 4.2536 | H5 | 2.1645 | 3.5561 | 0.9510 | 4.2536 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
129.613 |
|
Be1 |
O3 |
H5 |
129.613 |
O2 |
Be1 |
O3 |
175.618 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability