return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-277.843004
Energy at 298.15K-277.844234
HF Energy-277.147216
Nuclear repulsion energy138.146835
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/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 2013 1889 424.72      
2 A1 1156 1085 141.20      
3 A1 914 858 181.97      
4 A1 768 721 72.87      
5 B1 815 765 49.51      
6 B1 305 286 78.48      
7 B2 1290 1211 456.11      
8 B2 825 775 45.83      
9 B2 592 555 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 4339.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4071.7 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/6-31G*
ABC
0.43333 0.25263 0.15959

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
O2 0.000 0.000 1.522
Be3 0.000 0.000 -1.486
O4 0.000 1.103 -0.515
O5 0.000 -1.103 -0.515

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18781.81981.39181.3918
O21.18783.00752.31622.3162
Be31.81983.00751.46911.4691
O41.39182.31621.46912.2055
O51.39182.31621.46912.2055

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 78.951 C1 O5 Be3 78.951
O2 C1 O4 127.596 O2 C1 O5 127.596
O4 C1 O5 104.808 O4 Be3 O5 97.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability