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

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-278.130246
Energy at 298.15K-278.131473
HF Energy-277.252568
Nuclear repulsion energy138.286946
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 QCISD/cc-pVTZ
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 1942 1856 418.39      
2 A1 1139 1088 127.73      
3 A1 892 852 168.34      
4 A1 756 722 76.70      
5 B1 809 773 36.48      
6 B1 304 291 78.35      
7 B2 1243 1187 432.49      
8 B2 799 763 62.14      
9 B2 590 563 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 4236.7 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4048.2 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 QCISD/cc-pVTZ
ABC
0.43456 0.25299 0.15990

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

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 1.519
Be3 0.000 0.000 -1.490
O4 0.000 1.101 -0.513
O5 0.000 -1.101 -0.513

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18401.82521.38951.3895
O21.18403.00922.31072.3107
Be31.82523.00921.47261.4726
O41.38952.31071.47262.2024
O51.38952.31071.47262.2024

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 79.181 C1 O5 Be3 79.181
O2 C1 O4 127.581 O2 C1 O5 127.581
O4 C1 O5 104.839 O4 Be3 O5 96.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability