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/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 CCSD/TZVP
 hartrees
Energy at 0K-277.959461
Energy at 298.15K-277.960679
HF Energy-277.221015
Nuclear repulsion energy138.003524
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/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 1954 1865 446.71      
2 A1 1111 1060 128.48      
3 A1 895 854 193.25      
4 A1 775 740 79.95      
5 B1 807 770 41.48      
6 B1 302 288 81.90      
7 B2 1214 1159 487.94      
8 B2 783 747 42.90      
9 B2 589 563 2.54      

Unscaled Zero Point Vibrational Energy (zpe) 4215.1 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 4022.9 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/TZVP
ABC
0.43618 0.25049 0.15912

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.522
Be3 0.000 0.000 -1.509
O4 0.000 1.099 -0.511
O5 0.000 -1.099 -0.511

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18281.84881.38971.3897
O21.18283.03172.31132.3113
Be31.84883.03171.48491.4849
O41.38972.31131.48492.1983
O51.38972.31131.48492.1983

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 79.979 C1 O5 Be3 79.979
O2 C1 O4 127.727 O2 C1 O5 127.727
O4 C1 O5 104.546 O4 Be3 O5 95.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability