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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-278.355294
Energy at 298.15K 
HF Energy-278.113226
Nuclear repulsion energy137.243088
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 B2PLYP=FULLultrafine/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 1894 1894 426.37      
2 A1 1113 1113 135.10      
3 A1 858 858 158.91      
4 A1 731 731 84.23      
5 B1 778 778 36.41      
6 B1 297 297 76.35      
7 B2 1210 1210 439.10      
8 B2 732 732 82.33      
9 B2 564 564 3.04      

Unscaled Zero Point Vibrational Energy (zpe) 4087.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4087.3 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 B2PLYP=FULLultrafine/6-31+G**
ABC
0.42734 0.24945 0.15751

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
O2 0.000 0.000 1.532
Be3 0.000 0.000 -1.492
O4 0.000 1.110 -0.519
O5 0.000 -1.110 -0.519

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19551.82911.40211.4021
O21.19553.02462.33282.3328
Be31.82913.02461.47651.4765
O41.40212.33281.47652.2209
O51.40212.33281.47652.2209

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 78.855 C1 O5 Be3 78.855
O2 C1 O4 127.629 O2 C1 O5 127.629
O4 C1 O5 104.743 O4 Be3 O5 97.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability