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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-278.533305
Energy at 298.15K-278.534460
HF Energy-278.214203
Nuclear repulsion energy137.983685
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/aug-cc-pVTZ
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 1890 1814 426.38      
2 A1 1122 1077 129.08      
3 A1 859 824 152.62      
4 A1 734 704 87.65      
5 B1 788 756 31.02      
6 B1 301 289 76.35      
7 B2 1207 1158 420.47      
8 B2 722 693 86.03      
9 B2 574 550 4.28      

Unscaled Zero Point Vibrational Energy (zpe) 4098.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3932.4 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/aug-cc-pVTZ
ABC
0.43088 0.25257 0.15923

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

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 1.522
Be3 0.000 0.000 -1.485
O4 0.000 1.106 -0.516
O5 0.000 -1.106 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18511.82161.39621.3962
O21.18513.00672.31822.3182
Be31.82163.00671.47061.4706
O41.39622.31821.47062.2118
O51.39622.31821.47062.2118

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 78.857 C1 O5 Be3 78.857
O2 C1 O4 127.621 O2 C1 O5 127.621
O4 C1 O5 104.758 O4 Be3 O5 97.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability