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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-278.356848
Energy at 298.15K-278.357966
HF Energy-278.117856
Nuclear repulsion energy137.066159
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 B2PLYP=FULL/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 1921 1841 371.35      
2 A1 1098 1052 112.36      
3 A1 848 813 140.37      
4 A1 725 695 82.14      
5 B1 777 745 31.21      
6 B1 295 283 73.64      
7 B2 1208 1157 369.80      
8 B2 706 676 83.40      
9 B2 567 543 2.55      

Unscaled Zero Point Vibrational Energy (zpe) 4071.5 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3902.5 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 B2PLYP=FULL/cc-pVDZ
ABC
0.42345 0.24998 0.15719

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
O2 0.000 0.000 1.528
Be3 0.000 0.000 -1.497
O4 0.000 1.116 -0.517
O5 0.000 -1.116 -0.517

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19071.83451.40521.4052
O21.19073.02532.32972.3297
Be31.83453.02531.48491.4849
O41.40522.32971.48492.2311
O51.40522.32971.48492.2311

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 78.752 C1 O5 Be3 78.752
O2 C1 O4 127.451 O2 C1 O5 127.451
O4 C1 O5 105.098 O4 Be3 O5 97.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability