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

using model chemistry: MP2=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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-277.874149
Energy at 298.15K-277.875272
HF Energy-277.156818
Nuclear repulsion energy136.632335
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=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 1933 1837 363.03      
2 A1 1092 1038 119.80      
3 A1 849 806 157.70      
4 A1 726 690 84.69      
5 B1 781 743 29.42      
6 B1 291 277 78.00      
7 B2 1209 1149 369.36      
8 B2 715 680 83.07      
9 B2 573 545 2.41      

Unscaled Zero Point Vibrational Energy (zpe) 4085.1 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3882.5 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 MP2=FULL/cc-pVDZ
ABC
0.41870 0.24934 0.15628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=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 1.530
Be3 0.000 0.000 -1.501
O4 0.000 1.122 -0.516
O5 0.000 -1.122 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19351.83811.40901.4090
O21.19353.03162.33352.3335
Be31.83813.03161.49331.4933
O41.40902.33351.49332.2437
O51.40902.33351.49332.2437

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 78.531 C1 O5 Be3 78.531
O2 C1 O4 127.232 O2 C1 O5 127.232
O4 C1 O5 105.535 O4 Be3 O5 97.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability