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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-276.014410
Energy at 298.15K-276.015520
HF Energy-275.593819
Nuclear repulsion energy134.511455
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 CISD/3-21G*
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 1976 1846 314.63      
2 A1 1174 1097 179.53      
3 A1 830 775 123.89      
4 A1 726 678 77.11      
5 B1 758 708 67.84      
6 B1 295 276 89.50      
7 B2 1216 1136 287.41      
8 B2 726 679 80.58      
9 B2 564 527 4.34      

Unscaled Zero Point Vibrational Energy (zpe) 4131.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3860.7 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 CISD/3-21G*
ABC
0.41731 0.23616 0.15081

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.371
O2 0.000 0.000 1.564
Be3 0.000 0.000 -1.542
O4 0.000 1.124 -0.536
O5 0.000 -1.124 -0.536

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19321.91311.44431.4443
O21.19323.10622.38222.3822
Be31.91313.10621.50811.5081
O41.44432.38221.50812.2475
O51.44432.38221.50812.2475

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 80.746 C1 O5 Be3 80.746
O2 C1 O4 128.918 O2 C1 O5 128.918
O4 C1 O5 102.164 O4 Be3 O5 96.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability