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

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-278.051417
Energy at 298.15K-278.052560
HF Energy-277.209967
Nuclear repulsion energy137.616815
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 MP2=FULL/6-311G**
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 1934 1835 380.10      
2 A1 1104 1047 123.84      
3 A1 864 820 166.70      
4 A1 736 698 84.33      
5 B1 788 747 31.06      
6 B1 294 279 80.09      
7 B2 1211 1148 390.07      
8 B2 714 678 84.25      
9 B2 579 549 1.53      

Unscaled Zero Point Vibrational Energy (zpe) 4111.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3900.4 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 MP2=FULL/6-311G**
ABC
0.42710 0.25188 0.15844

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

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 1.523
Be3 0.000 0.000 -1.489
O4 0.000 1.111 -0.516
O5 0.000 -1.111 -0.516

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18691.82511.40011.4001
O21.18693.01202.32222.3222
Be31.82513.01201.47651.4765
O41.40012.32221.47652.2216
O51.40012.32221.47652.2216

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 78.710 C1 O5 Be3 78.710
O2 C1 O4 127.502 O2 C1 O5 127.502
O4 C1 O5 104.995 O4 Be3 O5 97.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability