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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-53.984457
Energy at 298.15K-53.985180
HF Energy-53.486790
Nuclear repulsion energy63.448501
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 MP2/CEP-121G
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 1723 1681 319.45      
2 A1 966 943 145.06      
3 A1 705 688 98.54      
4 A1 605 590 157.46      
5 B1 652 636 39.06      
6 B1 274 267 93.92      
7 B2 1046 1021 304.70      
8 B2 538 525 58.43      
9 B2 462 451 72.86      

Unscaled Zero Point Vibrational Energy (zpe) 3484.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3401.2 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 MP2/CEP-121G
ABC
0.38673 0.22602 0.14265

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.381
O2 0.000 0.000 1.609
Be3 0.000 0.000 -1.541
O4 0.000 1.167 -0.562
O5 0.000 -1.167 -0.562

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.22791.92131.50051.5005
O21.22793.14922.46462.4646
Be31.92133.14921.52331.5233
O41.50052.46461.52332.3346
O51.50052.46461.52332.3346

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 78.899 C1 O5 Be3 78.899
O2 C1 O4 128.924 O2 C1 O5 128.924
O4 C1 O5 102.151 O4 Be3 O5 100.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability