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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-277.463893
Energy at 298.15K-277.464866
HF Energy-276.982032
Nuclear repulsion energy133.034341
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 CCD/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 1865 1790 312.13      
2 A1 1050 1008 168.39      
3 A1 788 756 132.07      
4 A1 689 661 103.60      
5 B1 710 682 63.00      
6 B1 279 267 93.03      
7 B2 1110 1065 351.74      
8 B2 676 649 48.89      
9 B2 538 517 7.32      

Unscaled Zero Point Vibrational Energy (zpe) 3852.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3696.3 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 CCD/6-31G
ABC
0.40742 0.23147 0.14761

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.370
O2 0.000 0.000 1.580
Be3 0.000 0.000 -1.565
O4 0.000 1.137 -0.537
O5 0.000 -1.137 -0.537

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20961.93491.45501.4550
O21.20963.14452.40332.4033
Be31.93493.14451.53261.5326
O41.45502.40331.53262.2746
O51.45502.40331.53262.2746

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 80.683 C1 O5 Be3 80.683
O2 C1 O4 128.591 O2 C1 O5 128.591
O4 C1 O5 102.819 O4 Be3 O5 95.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability