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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-277.898112
Energy at 298.15K-277.899240
HF Energy-277.157000
Nuclear repulsion energy136.634019
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-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 1930 1859        
2 A1 1090 1050        
3 A1 847 815        
4 A1 728 701        
5 B1 779 751        
6 B1 292 281        
7 B2 1208 1163        
8 B2 734 707        
9 B2 569 548        

Unscaled Zero Point Vibrational Energy (zpe) 4088.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3937.8 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-pVDZ
ABC
0.42016 0.24876 0.15625

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
O2 0.000 0.000 1.531
Be3 0.000 0.000 -1.504
O4 0.000 1.120 -0.516
O5 0.000 -1.120 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19341.84221.40861.4086
O21.19343.03562.33392.3339
Be31.84223.03561.49341.4934
O41.40862.33391.49342.2398
O51.40862.33391.49342.2398

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 78.754 C1 O5 Be3 78.754
O2 C1 O4 127.337 O2 C1 O5 127.337
O4 C1 O5 105.326 O4 Be3 O5 97.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability