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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-277.855915
Energy at 298.15K-277.857110
HF Energy-277.146044
Nuclear repulsion energy137.663947
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 CCSD=FULL/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 1973 1874 386.10      
2 A1 1137 1080 132.16      
3 A1 892 847 167.98      
4 A1 756 718 75.20      
5 B1 802 762 45.94      
6 B1 303 288 75.36      
7 B2 1262 1199 423.19      
8 B2 799 759 53.27      
9 B2 581 552 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 4253.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4039.9 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 CCSD=FULL/6-31G*
ABC
0.42948 0.25122 0.15850

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 1.527
Be3 0.000 0.000 -1.488
O4 0.000 1.108 -0.517
O5 0.000 -1.108 -0.517

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19221.82271.39721.3972
O21.19223.01492.32472.3247
Be31.82273.01491.47311.4731
O41.39722.32471.47312.2154
O51.39722.32471.47312.2154

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 78.794 C1 O5 Be3 78.794
O2 C1 O4 127.554 O2 C1 O5 127.554
O4 C1 O5 104.892 O4 Be3 O5 97.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability