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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-278.143271
Energy at 298.15K 
HF Energy-277.965682
Nuclear repulsion energy133.143527
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 B2PLYP=FULLultrafine/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 1819 1819 292.95      
2 A1 1037 1037 142.04      
3 A1 762 762 103.01      
4 A1 663 663 109.25      
5 B1 700 700 42.55      
6 B1 275 275 85.85      
7 B2 1087 1087 302.39      
8 B2 587 587 58.52      
9 B2 513 513 28.63      

Unscaled Zero Point Vibrational Energy (zpe) 3721.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3721.7 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 B2PLYP=FULLultrafine/6-31G
ABC
0.40551 0.23292 0.14795

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.367
O2 0.000 0.000 1.578
Be3 0.000 0.000 -1.551
O4 0.000 1.140 -0.539
O5 0.000 -1.140 -0.539

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.21081.91811.45611.4561
O21.21083.12892.40422.4042
Be31.91813.12891.52441.5244
O41.45612.40421.52442.2799
O51.45612.40421.52442.2799

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 80.075 C1 O5 Be3 80.075
O2 C1 O4 128.476 O2 C1 O5 128.476
O4 C1 O5 103.047 O4 Be3 O5 96.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability