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

using model chemistry: CCSD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-277.861442
Energy at 298.15K-277.862571
HF Energy-277.143613
Nuclear repulsion energy136.869980
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)/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 1930 1857        
2 A1 1118 1076        
3 A1 858 826        
4 A1 741 713        
5 B1 775 746        
6 B1 295 284        
7 B2 1237 1190        
8 B2 758 729        
9 B2 566 545        

Unscaled Zero Point Vibrational Energy (zpe) 4138.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3981.7 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)/6-31G*
ABC
0.42226 0.24934 0.15677

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

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 1.534
Be3 0.000 0.000 -1.490
O4 0.000 1.117 -0.520
O5 0.000 -1.117 -0.520

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19771.82601.40751.4075
O21.19773.02372.33802.3380
Be31.82603.02371.47941.4794
O41.40752.33801.47942.2343
O51.40752.33801.47942.2343

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 78.430 C1 O5 Be3 78.430
O2 C1 O4 127.466 O2 C1 O5 127.466
O4 C1 O5 105.068 O4 Be3 O5 98.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability