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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-278.004849
Energy at 298.15K-278.006078
HF Energy-277.172143
Nuclear repulsion energy138.449026
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/6-31G(2df,p)
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 1981 1873 400.54      
2 A1 1140 1078 123.64      
3 A1 898 849 165.87      
4 A1 758 717 75.59      
5 B1 819 775 37.81      
6 B1 307 290 75.85      
7 B2 1256 1187 408.63      
8 B2 804 760 56.67      
9 B2 590 558 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 4276.6 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 4043.5 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/6-31G(2df,p)
ABC
0.43452 0.25402 0.16031

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
O2 0.000 0.000 1.516
Be3 0.000 0.000 -1.486
O4 0.000 1.101 -0.512
O5 0.000 -1.101 -0.512

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18171.82081.38881.3888
O21.18173.00252.30762.3076
Be31.82083.00251.47061.4706
O41.38882.30761.47062.2025
O51.38882.30761.47062.2025

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 79.046 C1 O5 Be3 79.046
O2 C1 O4 127.537 O2 C1 O5 127.537
O4 C1 O5 104.925 O4 Be3 O5 96.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability