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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-277.986339
Energy at 298.15K-277.987475
HF Energy-277.209799
Nuclear repulsion energy137.482599
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)/6-311G*
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 1928 1855        
2 A1 1102 1061        
3 A1 860 828        
4 A1 738 710        
5 B1 784 754        
6 B1 294 283        
7 B2 1209 1164        
8 B2 732 704        
9 B2 574 553        

Unscaled Zero Point Vibrational Energy (zpe) 4110.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3956.5 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)/6-311G*
ABC
0.42795 0.25070 0.15809

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

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 1.526
Be3 0.000 0.000 -1.493
O4 0.000 1.110 -0.517
O5 0.000 -1.110 -0.517

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18771.83161.40121.4012
O21.18773.01932.32512.3251
Be31.83163.01931.47791.4779
O41.40122.32511.47792.2193
O51.40122.32511.47792.2193

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 78.965 C1 O5 Be3 78.965
O2 C1 O4 127.630 O2 C1 O5 127.630
O4 C1 O5 104.740 O4 Be3 O5 97.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability