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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-276.083474
Energy at 298.15K-276.084373
HF Energy-275.587147
Nuclear repulsion energy132.517182
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/3-21G*
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 1857 1760 227.20      
2 A1 1123 1065 137.31      
3 A1 761 721 86.01      
4 A1 667 633 118.67      
5 B1 702 665 36.74      
6 B1 281 266 81.04      
7 B2 1180 1119 199.88      
8 B2 593 562 59.21      
9 B2 505 479 51.87      

Unscaled Zero Point Vibrational Energy (zpe) 3834.0 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3634.6 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 MP2=FULL/3-21G*
ABC
0.39549 0.23299 0.14662

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.374
O2 0.000 0.000 1.581
Be3 0.000 0.000 -1.530
O4 0.000 1.154 -0.548
O5 0.000 -1.154 -0.548

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20731.90411.47751.4775
O21.20733.11142.42222.4222
Be31.90413.11141.51551.5155
O41.47752.42221.51552.3086
O51.47752.42221.51552.3086

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 79.008 C1 O5 Be3 79.008
O2 C1 O4 128.622 O2 C1 O5 128.622
O4 C1 O5 102.756 O4 Be3 O5 99.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability