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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-278.004748
Energy at 298.15K-278.005906
HF Energy-277.169970
Nuclear repulsion energy137.681249
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 MP2/6-31G(2df,p)
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 1941 1834 357.23      
2 A1 1115 1053 119.37      
3 A1 864 816 153.89      
4 A1 738 697 81.35      
5 B1 793 749 28.19      
6 B1 299 283 75.01      
7 B2 1225 1157 362.51      
8 B2 741 699 81.11      
9 B2 577 545 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 4146.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3916.3 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 MP2/6-31G(2df,p)
ABC
0.42588 0.25285 0.15866

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
O2 0.000 0.000 1.521
Be3 0.000 0.000 -1.485
O4 0.000 1.112 -0.515
O5 0.000 -1.112 -0.515

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18691.81941.39931.3993
O21.18693.00632.31992.3199
Be31.81943.00631.47621.4762
O41.39932.31991.47622.2247
O51.39932.31991.47622.2247

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 78.451 C1 O5 Be3 78.451
O2 C1 O4 127.350 O2 C1 O5 127.350
O4 C1 O5 105.300 O4 Be3 O5 97.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability