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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-278.156277
Energy at 298.15K-278.157435
HF Energy-277.254460
Nuclear repulsion energy137.475188
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/aug-cc-pVTZ
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 1890 1801 422.65      
2 A1 1107 1055 135.54      
3 A1 861 821 170.31      
4 A1 734 699 82.64      
5 B1 786 749 26.71      
6 B1 298 284 80.20      
7 B2 1197 1141 424.02      
8 B2 742 707 84.38      
9 B2 575 548 3.50      

Unscaled Zero Point Vibrational Energy (zpe) 4095.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3902.6 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 MP2/aug-cc-pVTZ
ABC
0.42683 0.25117 0.15812

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
O2 0.000 0.000 1.525
Be3 0.000 0.000 -1.495
O4 0.000 1.111 -0.514
O5 0.000 -1.111 -0.514

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18971.83041.39861.3986
O21.18973.02012.32222.3222
Be31.83043.02011.48221.4822
O41.39862.32221.48222.2223
O51.39862.32221.48222.2223

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 78.837 C1 O5 Be3 78.837
O2 C1 O4 127.398 O2 C1 O5 127.398
O4 C1 O5 105.204 O4 Be3 O5 97.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability