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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-277.853318
Energy at 298.15K-277.854617
HF Energy-277.214363
Nuclear repulsion energy139.570049
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 CID/6-311G*
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 2043 1899 524.00      
2 A1 1165 1082 142.17      
3 A1 958 890 212.95      
4 A1 788 732 69.21      
5 B1 858 797 56.38      
6 B1 309 287 86.34      
7 B2 1292 1201 522.18      
8 B2 842 782 39.83      
9 B2 617 574 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 4436.1 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 4121.6 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 CID/6-311G*
ABC
0.44737 0.25573 0.16272

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

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 1.508
Be3 0.000 0.000 -1.491
O4 0.000 1.085 -0.507
O5 0.000 -1.085 -0.507

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.17301.82531.37341.3734
O21.17302.99842.28842.2884
Be31.82532.99841.46471.4647
O41.37342.28841.46472.1706
O51.37342.28841.46472.1706

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 79.981 C1 O5 Be3 79.981
O2 C1 O4 127.794 O2 C1 O5 127.794
O4 C1 O5 104.411 O4 Be3 O5 95.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability