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

using model chemistry: CISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-277.744772
Energy at 298.15K-277.746049
HF Energy-277.148546
Nuclear repulsion energy138.785011
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/6-31G*
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 2036 1885 475.34      
2 A1 1174 1087 148.98      
3 A1 947 877 196.27      
4 A1 784 726 68.84      
5 B1 844 781 59.44      
6 B1 308 285 81.20      
7 B2 1311 1213 498.60      
8 B2 856 793 38.88      
9 B2 606 561 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 4432.4 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4103.5 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 CISD/6-31G*
ABC
0.44017 0.25384 0.16099

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.333
O2 0.000 0.000 1.517
Be3 0.000 0.000 -1.489
O4 0.000 1.094 -0.511
O5 0.000 -1.094 -0.511

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18401.82151.38151.3815
O21.18403.00552.30392.3039
Be31.82153.00551.46761.4676
O41.38152.30391.46762.1883
O51.38152.30391.46762.1883

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 79.420 C1 O5 Be3 79.420
O2 C1 O4 127.628 O2 C1 O5 127.628
O4 C1 O5 104.743 O4 Be3 O5 96.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability