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: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-277.855674
Energy at 298.15K-277.856887
HF Energy-277.159607
Nuclear repulsion energy137.483160
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/cc-pVDZ
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 1993 1907 429.28      
2 A1 1121 1072 127.46      
3 A1 893 854 182.77      
4 A1 752 719 75.32      
5 B1 811 776 41.80      
6 B1 299 286 80.81      
7 B2 1250 1196 435.96      
8 B2 796 762 51.31      
9 B2 590 564 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 4251.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4067.6 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/cc-pVDZ
ABC
0.42837 0.25054 0.15808

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

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 1.524
Be3 0.000 0.000 -1.506
O4 0.000 1.109 -0.512
O5 0.000 -1.109 -0.512

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18651.84301.39681.3968
O21.18653.02962.31822.3182
Be31.84303.02961.48931.4893
O41.39682.31821.48932.2183
O51.39682.31821.48932.2183

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 79.301 C1 O5 Be3 79.301
O2 C1 O4 127.436 O2 C1 O5 127.436
O4 C1 O5 105.128 O4 Be3 O5 96.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability