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

using model chemistry: QCISD(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-278.167958
Energy at 298.15K-278.169131
HF Energy-277.250784
Nuclear repulsion energy137.636178
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(T)/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 1912 1813        
2 A1 1122 1064        
3 A1 861 816        
4 A1 740 702        
5 B1 786 745        
6 B1 299 284        
7 B2 1222 1159        
8 B2 760 721        
9 B2 576 547        

Unscaled Zero Point Vibrational Energy (zpe) 4138.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3925.9 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 QCISD(T)/cc-pVTZ
ABC
0.42820 0.25148 0.15843

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
O2 0.000 0.000 1.525
Be3 0.000 0.000 -1.490
O4 0.000 1.109 -0.516
O5 0.000 -1.109 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18831.82631.39911.3991
O21.18833.01452.32282.3228
Be31.82633.01451.47611.4761
O41.39912.32281.47612.2187
O51.39912.32281.47612.2187

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 78.817 C1 O5 Be3 78.817
O2 C1 O4 127.543 O2 C1 O5 127.543
O4 C1 O5 104.914 O4 Be3 O5 97.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability