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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-276.074805
Energy at 298.15K-276.075755
HF Energy-275.589184
Nuclear repulsion energy132.918776
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/3-21G*
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 1884 1811 231.32      
2 A1 1123 1080 127.36      
3 A1 766 736 74.11      
4 A1 680 653 110.11      
5 B1 705 677 46.95      
6 B1 284 273 76.62      
7 B2 1161 1116 199.92      
8 B2 637 612 81.16      
9 B2 523 503 13.20      

Unscaled Zero Point Vibrational Energy (zpe) 3881.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3730.8 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/3-21G*
ABC
0.40149 0.23293 0.14741

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.375
O2 0.000 0.000 1.579
Be3 0.000 0.000 -1.539
O4 0.000 1.146 -0.545
O5 0.000 -1.146 -0.545

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20381.91411.46941.4694
O21.20383.11792.41312.4131
Be31.91413.11791.51681.5168
O41.46942.41311.51682.2913
O51.46942.41311.51682.2913

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 79.715 C1 O5 Be3 79.715
O2 C1 O4 128.767 O2 C1 O5 128.767
O4 C1 O5 102.465 O4 Be3 O5 98.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability