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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-278.008259
Energy at 298.15K-278.009473
HF Energy-277.171750
Nuclear repulsion energy138.284906
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 QCISD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1965 1861 380.90      
2 A1 1133 1073 117.14      
3 A1 889 842 159.10      
4 A1 754 714 76.34      
5 B1 813 770 36.52      
6 B1 306 290 74.53      
7 B2 1244 1179 396.27      
8 B2 793 751 60.91      
9 B2 586 555 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 4240.8 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 4017.8 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 QCISD/6-31G(2df,p)
ABC
0.43314 0.25357 0.15994

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
O2 0.000 0.000 1.518
Be3 0.000 0.000 -1.487
O4 0.000 1.103 -0.512
O5 0.000 -1.103 -0.512

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18341.82131.39061.3906
O21.18343.00472.31052.3105
Be31.82133.00471.47181.4718
O41.39062.31051.47182.2060
O51.39062.31051.47182.2060

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 78.976 C1 O5 Be3 78.976
O2 C1 O4 127.514 O2 C1 O5 127.514
O4 C1 O5 104.971 O4 Be3 O5 97.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability