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

using model chemistry: MP4=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-311G**
 hartrees
Energy at 0K-278.089707
Energy at 298.15K-278.090801
HF Energy-277.208047
Nuclear repulsion energy137.025103
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 MP4=FULL/6-311G**
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 1891 1818        
2 A1 1088 1046        
3 A1 831 799        
4 A1 721 693        
5 B1 767 738        
6 B1 293 281        
7 B2 1191 1145        
8 B2 690 663        
9 B2 564 542        

Unscaled Zero Point Vibrational Energy (zpe) 4016.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 3862.3 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 MP4=FULL/6-311G**
ABC
0.42290 0.24996 0.15710

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.339
O2 0.000 0.000 1.531
Be3 0.000 0.000 -1.489
O4 0.000 1.116 -0.520
O5 0.000 -1.116 -0.520

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19181.82751.40851.4085
O21.19183.01932.33482.3348
Be31.82753.01931.47801.4780
O41.40852.33481.47802.2326
O51.40852.33481.47802.2326

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 78.525 C1 O5 Be3 78.525
O2 C1 O4 127.575 O2 C1 O5 127.575
O4 C1 O5 104.849 O4 Be3 O5 98.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability