return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/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(T)/TZVP
 hartrees
Energy at 0K-277.989266
Energy at 298.15K-277.990420
HF Energy-277.218961
Nuclear repulsion energy137.283208
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)/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 1911 1840        
2 A1 1089 1048        
3 A1 861 829        
4 A1 759 730        
5 B1 780 751        
6 B1 297 285        
7 B2 1186 1142        
8 B2 739 711        
9 B2 574 553        

Unscaled Zero Point Vibrational Energy (zpe) 4097.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3943.9 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(T)/TZVP
ABC
0.42950 0.24882 0.15755

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.340
O2 0.000 0.000 1.529
Be3 0.000 0.000 -1.510
O4 0.000 1.108 -0.514
O5 0.000 -1.108 -0.514

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18811.85061.39921.3992
O21.18813.03872.32402.3240
Be31.85063.03871.48941.4894
O41.39922.32401.48942.2153
O51.39922.32401.48942.2153

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 79.613 C1 O5 Be3 79.613
O2 C1 O4 127.663 O2 C1 O5 127.663
O4 C1 O5 104.675 O4 Be3 O5 96.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability