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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-278.228177
Energy at 298.15K-278.223482
HF Energy-277.140107
Nuclear repulsion energy140.453993
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 CBS-Q
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 2110 2110 635.89      
2 A1 1185 1185 146.98      
3 A1 1008 1008 240.00      
4 A1 817 817 69.36      
5 B1 913 913 86.51      
6 B1 320 320 88.76      
7 B2 1345 1345 625.77      
8 B2 891 891 15.39      
9 B2 643 643 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 4615.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4615.9 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 CBS-Q
ABC
0.42215 0.25073 0.15730

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.332
O2 0.000 0.000 1.499
Be3 0.000 0.000 -1.493
O4 0.000 1.074 -0.501
O5 0.000 -1.074 -0.501

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.16641.82511.35961.3596
O21.16642.99162.27002.2700
Be31.82512.99161.46201.4620
O41.35962.27001.46202.1484
O51.35962.27001.46202.1484

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 80.519 C1 O5 Be3 80.519
O2 C1 O4 127.804 O2 C1 O5 127.804
O4 C1 O5 104.391 O4 Be3 O5 94.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability