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

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-276.054771
Energy at 298.15K-276.055837
HF Energy-275.592482
Nuclear repulsion energy134.011868
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 MP3=FULL/3-21G*
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 1957 1957 275.41      
2 A1 1163 1163 167.01      
3 A1 808 808 106.36      
4 A1 714 714 88.98      
5 B1 732 732 57.90      
6 B1 290 290 86.71      
7 B2 1210 1210 268.15      
8 B2 713 713 75.63      
9 B2 552 552 5.62      

Unscaled Zero Point Vibrational Energy (zpe) 4069.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4069.0 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 MP3=FULL/3-21G*
ABC
0.41122 0.23556 0.14977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.372
O2 0.000 0.000 1.568
Be3 0.000 0.000 -1.538
O4 0.000 1.132 -0.539
O5 0.000 -1.132 -0.539

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19561.91001.45341.4534
O21.19563.10562.39202.3920
Be31.91003.10561.50941.5094
O41.45342.39201.50942.2641
O51.45342.39201.50942.2641

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 80.255 C1 O5 Be3 80.255
O2 C1 O4 128.843 O2 C1 O5 128.843
O4 C1 O5 102.313 O4 Be3 O5 97.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability