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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-277.874885
Energy at 298.15K-277.876009
HF Energy-277.151053
Nuclear repulsion energy136.750663
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/6-31+G**
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 1896 1781 417.02      
2 A1 1103 1036 142.43      
3 A1 855 803 174.96      
4 A1 728 684 86.09      
5 B1 777 730 32.86      
6 B1 294 276 79.99      
7 B2 1208 1134 432.58      
8 B2 736 691 86.87      
9 B2 566 532 2.90      

Unscaled Zero Point Vibrational Energy (zpe) 4081.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3833.4 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/6-31+G**
ABC
0.42191 0.24870 0.15647

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

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 1.535
Be3 0.000 0.000 -1.494
O4 0.000 1.118 -0.520
O5 0.000 -1.118 -0.520

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19921.83011.40761.4076
O21.19923.02932.33922.3392
Be31.83013.02931.48271.4827
O41.40762.33921.48272.2352
O51.40762.33921.48272.2352

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 78.526 C1 O5 Be3 78.526
O2 C1 O4 127.444 O2 C1 O5 127.444
O4 C1 O5 105.112 O4 Be3 O5 97.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability