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

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-278.045121
Energy at 298.15K-278.046343
HF Energy-277.221245
Nuclear repulsion energy138.110831
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=FULL/TZVP
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 1957 1854 448.13      
2 A1 1113 1054 128.82      
3 A1 897 850 193.84      
4 A1 776 735 79.73      
5 B1 809 766 41.63      
6 B1 304 288 81.95      
7 B2 1217 1153 488.90      
8 B2 785 743 43.12      
9 B2 591 560 2.52      

Unscaled Zero Point Vibrational Energy (zpe) 4222.8 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4001.1 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.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/TZVP
ABC
0.43689 0.25087 0.15936

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.339
O2 0.000 0.000 1.521
Be3 0.000 0.000 -1.508
O4 0.000 1.098 -0.511
O5 0.000 -1.098 -0.511

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18211.84701.38871.3887
O21.18213.02912.30982.3098
Be31.84703.02911.48341.4834
O41.38872.30981.48342.1965
O51.38872.30981.48342.1965

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 79.971 C1 O5 Be3 79.971
O2 C1 O4 127.733 O2 C1 O5 127.733
O4 C1 O5 104.533 O4 Be3 O5 95.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability