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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-273.645135
Energy at 298.15K-273.645645
HF Energy-273.382833
Nuclear repulsion energy131.849723
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/STO-3G
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 1907 1663 64.20      
2 A1 1139 993 38.78      
3 A1 813 708 79.58      
4 A1 690 602 50.28      
5 B1 606 529 9.42      
6 B1 248 216 22.03      
7 B2 1216 1061 129.03      
8 B2 514 448 1.57      
9 B2 453 395 8.99      

Unscaled Zero Point Vibrational Energy (zpe) 3792.8 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3307.0 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/STO-3G
ABC
0.38373 0.23424 0.14545

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.354
O2 0.000 0.000 1.594
Be3 0.000 0.000 -1.485
O4 0.000 1.172 -0.558
O5 0.000 -1.172 -0.558

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.24021.83891.48521.4852
O21.24023.07912.45092.4509
Be31.83893.07911.49391.4939
O41.48522.45091.49392.3438
O51.48522.45091.49392.3438

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 76.235 C1 O5 Be3 76.235
O2 C1 O4 127.903 O2 C1 O5 127.903
O4 C1 O5 104.193 O4 Be3 O5 103.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability