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

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-277.874177
Energy at 298.15K-277.875367
HF Energy-277.159068
Nuclear repulsion energy137.301739
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=FULL/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 1969 1969 402.89      
2 A1 1109 1109 119.02      
3 A1 880 880 169.19      
4 A1 744 744 78.06      
5 B1 803 803 39.15      
6 B1 297 297 77.78      
7 B2 1233 1233 415.26      
8 B2 779 779 56.17      
9 B2 584 584 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 4198.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4198.5 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=FULL/cc-pVDZ
ABC
0.42658 0.25018 0.15769

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 1.526
Be3 0.000 0.000 -1.505
O4 0.000 1.111 -0.513
O5 0.000 -1.111 -0.513

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18891.84171.39901.3990
O21.18893.03062.32182.3218
Be31.84173.03061.48981.4898
O41.39902.32181.48982.2229
O51.39902.32181.48982.2229

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 79.147 C1 O5 Be3 79.147
O2 C1 O4 127.396 O2 C1 O5 127.396
O4 C1 O5 105.208 O4 Be3 O5 96.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability