return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-277.864340
Energy at 298.15K-277.865526
HF Energy-277.158826
Nuclear repulsion energy137.187913
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 CCSD/cc-pVDZ
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 1966 1862 402.43      
2 A1 1109 1050 119.20      
3 A1 879 832 168.80      
4 A1 744 705 78.08      
5 B1 801 759 39.08      
6 B1 297 281 77.85      
7 B2 1232 1167 414.63      
8 B2 778 737 56.36      
9 B2 582 552 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 4193.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3972.5 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 CCSD/cc-pVDZ
ABC
0.42597 0.24972 0.15743

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
O2 0.000 0.000 1.527
Be3 0.000 0.000 -1.507
O4 0.000 1.112 -0.513
O5 0.000 -1.112 -0.513

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18941.84471.40001.4000
O21.18943.03412.32322.3232
Be31.84473.03411.49201.4920
O41.40002.32321.49202.2245
O51.40002.32321.49202.2245

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 79.195 C1 O5 Be3 79.195
O2 C1 O4 127.395 O2 C1 O5 127.395
O4 C1 O5 105.211 O4 Be3 O5 96.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability