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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-276.075454
Energy at 298.15K-276.076353
HF Energy-275.587115
Nuclear repulsion energy132.500887
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 MP2/3-21G*
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 1856 1766 227.36      
2 A1 1123 1068 137.50      
3 A1 761 724 86.13      
4 A1 668 635 118.50      
5 B1 702 668 36.82      
6 B1 281 267 81.09      
7 B2 1180 1122 200.11      
8 B2 593 564 59.36      
9 B2 505 480 51.74      

Unscaled Zero Point Vibrational Energy (zpe) 3833.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3646.5 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 MP2/3-21G*
ABC
0.39547 0.23290 0.14658

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.374
O2 0.000 0.000 1.581
Be3 0.000 0.000 -1.531
O4 0.000 1.154 -0.548
O5 0.000 -1.154 -0.548

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20741.90471.47761.4776
O21.20743.11212.42252.4225
Be31.90473.11211.51571.5157
O41.47762.42251.51572.3087
O51.47762.42251.51572.3087

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 79.025 C1 O5 Be3 79.025
O2 C1 O4 128.628 O2 C1 O5 128.628
O4 C1 O5 102.744 O4 Be3 O5 99.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability