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

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-277.926800
Energy at 298.15K-277.928019
HF Energy-277.183060
Nuclear repulsion energy137.722282
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/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 1950 1950 489.19      
2 A1 1108 1108 136.12      
3 A1 896 896 194.58      
4 A1 748 748 78.80      
5 B1 810 810 38.73      
6 B1 303 303 81.83      
7 B2 1232 1232 483.54      
8 B2 801 801 41.04      
9 B2 586 586 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 4216.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4216.7 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 MP3=FULL/aug-cc-pVDZ
ABC
0.43244 0.25034 0.15855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
O2 0.000 0.000 1.526
Be3 0.000 0.000 -1.501
O4 0.000 1.104 -0.514
O5 0.000 -1.104 -0.514

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18891.83851.39381.3938
O21.18893.02742.31942.3194
Be31.83853.02741.48121.4812
O41.39382.31941.48122.2078
O51.39382.31941.48122.2078

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 79.442 C1 O5 Be3 79.442
O2 C1 O4 127.627 O2 C1 O5 127.627
O4 C1 O5 104.746 O4 Be3 O5 96.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability