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

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-277.855669
Energy at 298.15K-277.856809
HF Energy-277.143737
Nuclear repulsion energy136.983660
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=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 1936 1809 345.53      
2 A1 1118 1045 130.33      
3 A1 861 804 157.94      
4 A1 738 690 81.00      
5 B1 780 729 35.43      
6 B1 297 277 75.89      
7 B2 1238 1157 381.39      
8 B2 740 691 77.34      
9 B2 570 533 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 4139.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3867.6 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=FULL/6-31G**
ABC
0.42154 0.25032 0.15706

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
O2 0.000 0.000 1.532
Be3 0.000 0.000 -1.485
O4 0.000 1.118 -0.520
O5 0.000 -1.118 -0.520

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19721.81921.40711.4071
O21.19723.01642.33632.3363
Be31.81923.01641.47691.4769
O41.40712.33631.47692.2362
O51.40712.33631.47692.2362

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 78.177 C1 O5 Be3 78.177
O2 C1 O4 127.380 O2 C1 O5 127.380
O4 C1 O5 105.239 O4 Be3 O5 98.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability