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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-277.824815
Energy at 298.15K-277.826038
HF Energy-277.146877
Nuclear repulsion energy137.961089
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 MP3/6-31G*
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 2007 1884 423.56      
2 A1 1154 1083 140.23      
3 A1 912 856 181.49      
4 A1 768 721 73.64      
5 B1 811 761 49.70      
6 B1 302 284 78.37      
7 B2 1287 1208 456.80      
8 B2 824 773 44.74      
9 B2 590 554 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 4327.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4061.4 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 MP3/6-31G*
ABC
0.43213 0.25197 0.15917

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

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 1.523
Be3 0.000 0.000 -1.490
O4 0.000 1.104 -0.515
O5 0.000 -1.104 -0.515

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18881.82411.39321.3932
O21.18883.01292.31812.3181
Be31.82413.01291.47301.4730
O41.39322.31811.47302.2086
O51.39322.31811.47302.2086

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 79.001 C1 O5 Be3 79.001
O2 C1 O4 127.566 O2 C1 O5 127.566
O4 C1 O5 104.868 O4 Be3 O5 97.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability