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All results from a given calculation for BeCO3 (Beryllium Carbonate)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-278.035951
Energy at 298.15K-278.037194
HF Energy-277.213201
Nuclear repulsion energy138.855288
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 MP3=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2014 2014 463.00      
2 A1 1144 1144 131.39      
3 A1 921 921 195.26      
4 A1 769 769 74.88      
5 B1 825 825 45.25      
6 B1 303 303 82.99      
7 B2 1268 1268 472.00      
8 B2 807 807 47.58      
9 B2 601 601 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 4326.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4326.7 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.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G*
ABC
0.43986 0.25430 0.16114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
O2 0.000 0.000 1.514
Be3 0.000 0.000 -1.489
O4 0.000 1.095 -0.511
O5 0.000 -1.095 -0.511

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.17741.82491.38411.3841
O21.17743.00232.30152.3015
Be31.82493.00231.46771.4677
O41.38412.30151.46772.1891
O51.38412.30151.46772.1891

picture of Beryllium Carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 Be3 79.514 C1 O5 Be3 79.514
O2 C1 O4 127.740 O2 C1 O5 127.740
O4 C1 O5 104.521 O4 Be3 O5 96.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability