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

using model chemistry: QCISD/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 QCISD/TZVP
 hartrees
Energy at 0K-277.963433
Energy at 298.15K-277.964632
HF Energy-277.220527
Nuclear repulsion energy137.813686
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 QCISD/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 1936 1849 424.14      
2 A1 1102 1053 121.08      
3 A1 885 845 184.72      
4 A1 771 736 80.95      
5 B1 799 763 39.77      
6 B1 301 288 80.49      
7 B2 1201 1147 472.51      
8 B2 770 735 47.79      
9 B2 584 558 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 4174.1 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3987.6 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 QCISD/TZVP
ABC
0.43462 0.24996 0.15869

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.524
Be3 0.000 0.000 -1.510
O4 0.000 1.101 -0.512
O5 0.000 -1.101 -0.512

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18471.84981.39181.3918
O21.18473.03452.31462.3146
Be31.84983.03451.48651.4865
O41.39182.31461.48652.2023
O51.39182.31461.48652.2023

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 79.909 C1 O5 Be3 79.909
O2 C1 O4 127.704 O2 C1 O5 127.704
O4 C1 O5 104.591 O4 Be3 O5 95.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability