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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-278.166222
Energy at 298.15K-278.167403
HF Energy-277.251043
Nuclear repulsion energy137.714611
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)/cc-pVTZ
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 1918 1870        
2 A1 1125 1096        
3 A1 865 844        
4 A1 742 724        
5 B1 789 769        
6 B1 300 292        
7 B2 1226 1195        
8 B2 765 746        
9 B2 578 563        

Unscaled Zero Point Vibrational Energy (zpe) 4153.5 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 4048.9 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)/cc-pVTZ
ABC
0.42902 0.25162 0.15860

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
O2 0.000 0.000 1.524
Be3 0.000 0.000 -1.490
O4 0.000 1.108 -0.516
O5 0.000 -1.108 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18741.82671.39811.3981
O21.18743.01412.32142.3214
Be31.82673.01411.47571.4757
O41.39812.32141.47572.2166
O51.39812.32141.47572.2166

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 78.883 C1 O5 Be3 78.883
O2 C1 O4 127.562 O2 C1 O5 127.562
O4 C1 O5 104.877 O4 Be3 O5 97.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability