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

using model chemistry: CCSD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-277.923654
Energy at 298.15K-277.924826
HF Energy-277.181063
Nuclear repulsion energy136.820269
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/aug-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 1905 1836 450.88      
2 A1 1086 1047 129.86      
3 A1 870 838 175.40      
4 A1 733 707 83.60      
5 B1 793 764 35.22      
6 B1 298 287 79.62      
7 B2 1202 1158 454.81      
8 B2 776 747 51.27      
9 B2 573 552 2.08      

Unscaled Zero Point Vibrational Energy (zpe) 4118.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 3967.4 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/aug-cc-pVDZ
ABC
0.42624 0.24731 0.15650

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

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 1.533
Be3 0.000 0.000 -1.518
O4 0.000 1.112 -0.514
O5 0.000 -1.112 -0.514

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19431.85661.40161.4016
O21.19433.05082.33002.3300
Be31.85663.05081.49761.4976
O41.40162.33001.49762.2238
O51.40162.33001.49762.2238

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 79.564 C1 O5 Be3 79.564
O2 C1 O4 127.504 O2 C1 O5 127.504
O4 C1 O5 104.992 O4 Be3 O5 95.880
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability