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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-278.237906
Energy at 298.15K-278.239101
HF Energy-277.251903
Nuclear repulsion energy138.223418
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)=FULL/cc-pVTZ
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 1927 1844        
2 A1 1139 1090        
3 A1 870 833        
4 A1 743 711        
5 B1 792 758        
6 B1 298 285        
7 B2 1243 1189        
8 B2 779 745        
9 B2 586 561        

Unscaled Zero Point Vibrational Energy (zpe) 4188.8 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 4008.2 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)=FULL/cc-pVTZ
ABC
0.43014 0.25452 0.15990

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.333
O2 0.000 0.000 1.517
Be3 0.000 0.000 -1.477
O4 0.000 1.107 -0.514
O5 0.000 -1.107 -0.514

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18471.80921.39371.3937
O21.18472.99392.31362.3136
Be31.80922.99391.46661.4666
O41.39372.31361.46662.2137
O51.39372.31361.46662.2137

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 78.424 C1 O5 Be3 78.424
O2 C1 O4 127.423 O2 C1 O5 127.423
O4 C1 O5 105.153 O4 Be3 O5 97.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability