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

using model chemistry: MP4=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-277.887163
Energy at 298.15K-277.888253
HF Energy-277.142205
Nuclear repulsion energy136.548360
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/6-31G*
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 1898 1825        
2 A1 1107 1065        
3 A1 832 800        
4 A1 727 699        
5 B1 763 734        
6 B1 296 285        
7 B2 1223 1176        
8 B2 721 693        
9 B2 557 535        

Unscaled Zero Point Vibrational Energy (zpe) 4061.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3905.8 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 MP4=FULL/6-31G*
ABC
0.41880 0.24877 0.15607

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
O2 0.000 0.000 1.537
Be3 0.000 0.000 -1.485
O4 0.000 1.122 -0.524
O5 0.000 -1.122 -0.524

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20131.82091.41321.4132
O21.20133.02212.34642.3464
Be31.82093.02211.47721.4772
O41.41322.34641.47722.2435
O51.41322.34641.47722.2435

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 78.059 C1 O5 Be3 78.059
O2 C1 O4 127.465 O2 C1 O5 127.465
O4 C1 O5 105.071 O4 Be3 O5 98.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability