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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-277.837090
Energy at 298.15K-277.838221
HF Energy-277.143205
Nuclear repulsion energy136.789681
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 MP2/6-31G**
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 1930 1808 344.38      
2 A1 1115 1044 129.43      
3 A1 859 804 157.30      
4 A1 738 691 81.75      
5 B1 776 727 35.61      
6 B1 294 275 75.76      
7 B2 1234 1155 382.06      
8 B2 738 691 76.32      
9 B2 569 533 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 4126.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3864.3 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 MP2/6-31G**
ABC
0.42031 0.24964 0.15662

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
O2 0.000 0.000 1.533
Be3 0.000 0.000 -1.489
O4 0.000 1.120 -0.520
O5 0.000 -1.120 -0.520

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19831.82371.40861.4086
O21.19833.02202.33842.3384
Be31.82373.02201.48081.4808
O41.40862.33841.48082.2394
O51.40862.33841.48082.2394

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 78.227 C1 O5 Be3 78.227
O2 C1 O4 127.352 O2 C1 O5 127.352
O4 C1 O5 105.295 O4 Be3 O5 98.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability