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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-277.840419
Energy at 298.15K-277.841644
HF Energy-277.154451
Nuclear repulsion energy137.816311
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 MP3/6-31+G**
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 1975 1838 494.02      
2 A1 1143 1064 150.21      
3 A1 910 846 199.89      
4 A1 761 708 78.01      
5 B1 812 755 47.15      
6 B1 300 279 81.62      
7 B2 1265 1177 502.24      
8 B2 823 766 46.35      
9 B2 588 547 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 4288.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3990.2 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 MP3/6-31+G**
ABC
0.43311 0.25067 0.15877

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
O2 0.000 0.000 1.526
Be3 0.000 0.000 -1.498
O4 0.000 1.103 -0.515
O5 0.000 -1.103 -0.515

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19041.83331.39271.3927
O21.19043.02362.31972.3197
Be31.83333.02361.47751.4775
O41.39272.31971.47752.2061
O51.39272.31971.47752.2061

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 79.332 C1 O5 Be3 79.332
O2 C1 O4 127.627 O2 C1 O5 127.627
O4 C1 O5 104.746 O4 Be3 O5 96.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability