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

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-278.236198
Energy at 298.15K-278.237400
HF Energy-277.252136
Nuclear repulsion energy138.313219
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)=FULL/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 1933 1852        
2 A1 1143 1095        
3 A1 875 838        
4 A1 745 714        
5 B1 795 762        
6 B1 298 286        
7 B2 1247 1195        
8 B2 784 751        
9 B2 588 564        

Unscaled Zero Point Vibrational Energy (zpe) 4204.6 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 4028.0 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)=FULL/cc-pVTZ
ABC
0.43094 0.25475 0.16011

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.332
O2 0.000 0.000 1.517
Be3 0.000 0.000 -1.476
O4 0.000 1.106 -0.514
O5 0.000 -1.106 -0.514

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18411.80891.39251.3925
O21.18412.99302.31202.3120
Be31.80892.99301.46611.4661
O41.39252.31201.46612.2116
O51.39252.31201.46612.2116

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 78.467 C1 O5 Be3 78.467
O2 C1 O4 127.429 O2 C1 O5 127.429
O4 C1 O5 105.142 O4 Be3 O5 97.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability