return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-277.960661
Energy at 298.15K-277.961789
HF Energy-277.209619
Nuclear repulsion energy137.470949
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 MP2/6-311G*
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 1931 1835 379.21      
2 A1 1102 1047 124.78      
3 A1 862 819 166.20      
4 A1 736 699 84.00      
5 B1 785 746 31.06      
6 B1 293 279 80.14      
7 B2 1207 1147 389.16      
8 B2 712 676 84.86      
9 B2 578 549 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 4102.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3898.5 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 MP2/6-311G*
ABC
0.42630 0.25130 0.15810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 1.525
Be3 0.000 0.000 -1.491
O4 0.000 1.112 -0.516
O5 0.000 -1.112 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18761.82841.40151.4015
O21.18763.01602.32412.3241
Be31.82843.01601.47881.4788
O41.40152.32411.47882.2236
O51.40152.32411.47882.2236

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 78.758 C1 O5 Be3 78.758
O2 C1 O4 127.506 O2 C1 O5 127.506
O4 C1 O5 104.988 O4 Be3 O5 97.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability