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

using model chemistry: MP4=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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-277.905114
Energy at 298.15K-277.906190
HF Energy-277.155047
Nuclear repulsion energy136.112044
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 MP4=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 1893 1827        
2 A1 1076 1039        
3 A1 817 788        
4 A1 712 688        
5 B1 763 736        
6 B1 290 280        
7 B2 1188 1147        
8 B2 693 669        
9 B2 558 539        

Unscaled Zero Point Vibrational Energy (zpe) 3995.5 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3856.0 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 MP4=FULL/cc-pVDZ
ABC
0.41498 0.24758 0.15507

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

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 1.537
Be3 0.000 0.000 -1.503
O4 0.000 1.127 -0.520
O5 0.000 -1.127 -0.520

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19781.84121.41651.4165
O21.19783.03902.34472.3447
Be31.84123.03901.49531.4953
O41.41652.34471.49532.2538
O51.41652.34471.49532.2538

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 78.390 C1 O5 Be3 78.390
O2 C1 O4 127.295 O2 C1 O5 127.295
O4 C1 O5 105.409 O4 Be3 O5 97.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability