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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-277.946677
Energy at 298.15K-277.947901
HF Energy-277.212473
Nuclear repulsion energy138.453292
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 CCD/6-311G*
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 1995 1905 447.84      
2 A1 1133 1082 132.50      
3 A1 908 868 191.44      
4 A1 763 729 74.21      
5 B1 817 781 44.17      
6 B1 302 288 82.55      
7 B2 1250 1194 457.26      
8 B2 794 758 52.10      
9 B2 595 569 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 4278.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4086.5 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 CCD/6-311G*
ABC
0.43700 0.25295 0.16022

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

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 1.518
Be3 0.000 0.000 -1.493
O4 0.000 1.098 -0.512
O5 0.000 -1.098 -0.512

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18001.83031.38851.3885
O21.18003.01032.30772.3077
Be31.83033.01031.47221.4722
O41.38852.30771.47222.1963
O51.38852.30771.47222.1963

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 79.495 C1 O5 Be3 79.495
O2 C1 O4 127.731 O2 C1 O5 127.731
O4 C1 O5 104.537 O4 Be3 O5 96.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability