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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-276.058444
Energy at 298.15K-276.059483
HF Energy-275.591525
Nuclear repulsion energy133.658891
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 CCD/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 1940 1855 256.89      
2 A1 1153 1103 161.16      
3 A1 796 761 103.43      
4 A1 705 674 94.33      
5 B1 725 693 55.42      
6 B1 289 277 85.10      
7 B2 1199 1147 249.29      
8 B2 694 664 77.90      
9 B2 545 522 6.94      

Unscaled Zero Point Vibrational Energy (zpe) 4022.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3847.8 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 CCD/3-21G*
ABC
0.40814 0.23467 0.14900

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.572
Be3 0.000 0.000 -1.538
O4 0.000 1.136 -0.542
O5 0.000 -1.136 -0.542

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19811.91121.45891.4589
O21.19813.10932.39932.3993
Be31.91123.10931.51111.5111
O41.45892.39931.51112.2726
O51.45892.39931.51112.2726

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 80.084 C1 O5 Be3 80.084
O2 C1 O4 128.845 O2 C1 O5 128.845
O4 C1 O5 102.309 O4 Be3 O5 97.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability