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

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

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-pVDZ
 hartrees
Energy at 0K-277.888146
Energy at 298.15K-277.889271
HF Energy-277.156700
Nuclear repulsion energy136.517859
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-pVDZ
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 1927 1886        
2 A1 1090 1067        
3 A1 845 827        
4 A1 727 712        
5 B1 778 761        
6 B1 291 285        
7 B2 1207 1181        
8 B2 733 718        
9 B2 568 556        

Unscaled Zero Point Vibrational Energy (zpe) 4083.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3996.9 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-pVDZ
ABC
0.41956 0.24829 0.15598

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
O2 0.000 0.000 1.532
Be3 0.000 0.000 -1.507
O4 0.000 1.121 -0.516
O5 0.000 -1.121 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19391.84531.40951.4095
O21.19393.03932.33532.3353
Be31.84533.03931.49561.4956
O41.40952.33531.49562.2414
O51.40952.33531.49562.2414

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 78.805 C1 O5 Be3 78.805
O2 C1 O4 127.336 O2 C1 O5 127.336
O4 C1 O5 105.327 O4 Be3 O5 97.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability