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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-277.410902
Energy at 298.15K-277.411954
HF Energy-276.984980
Nuclear repulsion energy134.071943
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 CISD/6-31G
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 1901 1782 374.83      
2 A1 1075 1008 182.68      
3 A1 827 776 154.50      
4 A1 709 665 87.64      
5 B1 745 698 74.93      
6 B1 284 266 96.91      
7 B2 1137 1066 399.89      
8 B2 712 667 44.48      
9 B2 557 522 4.45      

Unscaled Zero Point Vibrational Energy (zpe) 3972.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3725.7 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 CISD/6-31G
ABC
0.41783 0.23355 0.14981

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.367
O2 0.000 0.000 1.571
Be3 0.000 0.000 -1.566
O4 0.000 1.123 -0.532
O5 0.000 -1.123 -0.532

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20361.93291.43851.4385
O21.20363.13642.38362.3836
Be31.93293.13641.52661.5266
O41.43852.38361.52662.2461
O51.43852.38361.52662.2461

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 81.310 C1 O5 Be3 81.310
O2 C1 O4 128.673 O2 C1 O5 128.673
O4 C1 O5 102.654 O4 Be3 O5 94.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability