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

using model chemistry: QCISD(T)/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-277.889666
Energy at 298.15K-277.890781
HF Energy-277.156370
Nuclear repulsion energy136.421770
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-pVDZ
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 1922 1832        
2 A1 1086 1035        
3 A1 839 800        
4 A1 725 691        
5 B1 775 739        
6 B1 291 277        
7 B2 1201 1145        
8 B2 726 692        
9 B2 566 539        

Unscaled Zero Point Vibrational Energy (zpe) 4065.3 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3874.6 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 QCISD(T)/cc-pVDZ
ABC
0.41867 0.24807 0.15577

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.339
O2 0.000 0.000 1.533
Be3 0.000 0.000 -1.507
O4 0.000 1.122 -0.517
O5 0.000 -1.122 -0.517

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19461.84571.41091.4109
O21.19463.04032.33702.3370
Be31.84573.04031.49641.4964
O41.41092.33701.49642.2438
O51.41092.33701.49642.2438

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 78.758 C1 O5 Be3 78.758
O2 C1 O4 127.326 O2 C1 O5 127.326
O4 C1 O5 105.347 O4 Be3 O5 97.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability