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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-277.949355
Energy at 298.15K-277.950596
HF Energy-277.221670
Nuclear repulsion energy138.287345
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/TZVP
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 1979 1876 474.80      
2 A1 1122 1064 135.87      
3 A1 908 861 206.69      
4 A1 782 742 77.79      
5 B1 816 774 44.00      
6 B1 304 288 84.33      
7 B2 1231 1167 509.08      
8 B2 800 758 38.45      
9 B2 596 565 2.65      

Unscaled Zero Point Vibrational Energy (zpe) 4269.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4047.1 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/TZVP
ABC
0.43844 0.25133 0.15975

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

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 1.519
Be3 0.000 0.000 -1.508
O4 0.000 1.096 -0.510
O5 0.000 -1.096 -0.510

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18021.84691.38671.3867
O21.18023.02712.30652.3065
Be31.84693.02711.48241.4824
O41.38672.30651.48242.1926
O51.38672.30651.48242.1926

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 80.065 C1 O5 Be3 80.065
O2 C1 O4 127.758 O2 C1 O5 127.758
O4 C1 O5 104.485 O4 Be3 O5 95.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability