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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-277.954694
Energy at 298.15K-277.955793
HF Energy-277.178393
Nuclear repulsion energy135.995431
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(T)/aug-cc-pVDZ
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 1858 1817        
2 A1 1060 1037        
3 A1 831 812        
4 A1 713 697        
5 B1 765 748        
6 B1 292 286        
7 B2 1168 1142        
8 B2 727 711        
9 B2 556 543        

Unscaled Zero Point Vibrational Energy (zpe) 3985.0 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3896.5 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(T)/aug-cc-pVDZ
ABC
0.41883 0.24522 0.15467

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.341
O2 0.000 0.000 1.541
Be3 0.000 0.000 -1.520
O4 0.000 1.122 -0.518
O5 0.000 -1.122 -0.518

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20031.86031.41281.4128
O21.20033.06052.34502.3450
Be31.86033.06051.50351.5035
O41.41282.34501.50352.2434
O51.41282.34501.50352.2434

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 79.198 C1 O5 Be3 79.198
O2 C1 O4 127.446 O2 C1 O5 127.446
O4 C1 O5 105.107 O4 Be3 O5 96.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability