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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-278.187994
Energy at 298.15K-278.189169
HF Energy-277.255088
Nuclear repulsion energy137.643098
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(T)/aug-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 1898 1841        
2 A1 1117 1083        
3 A1 865 839        
4 A1 740 717        
5 B1 788 764        
6 B1 299 290        
7 B2 1211 1175        
8 B2 767 744        
9 B2 575 557        

Unscaled Zero Point Vibrational Energy (zpe) 4129.8 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 4005.5 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(T)/aug-cc-pVTZ
ABC
0.42937 0.25106 0.15842

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-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 -1.495
O4 0.000 1.108 -0.515
O5 0.000 -1.108 -0.515

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18871.83111.39721.3972
O21.18873.01992.32152.3215
Be31.83113.01991.47891.4789
O41.39722.32151.47892.2157
O51.39722.32151.47892.2157

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 79.031 C1 O5 Be3 79.031
O2 C1 O4 127.541 O2 C1 O5 127.541
O4 C1 O5 104.917 O4 Be3 O5 97.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability