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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-278.449316
Energy at 298.15K 
HF Energy-278.172873
Nuclear repulsion energy137.809062
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/6-311G**
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 1918 1918 391.69      
2 A1 1109 1109 121.69      
3 A1 858 858 148.15      
4 A1 733 733 82.61      
5 B1 785 785 34.47      
6 B1 296 296 76.50      
7 B2 1203 1203 398.10      
8 B2 694 694 82.93      
9 B2 574 574 2.64      

Unscaled Zero Point Vibrational Energy (zpe) 4084.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4084.9 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/6-311G**
ABC
0.42994 0.25182 0.15881

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.523
Be3 0.000 0.000 -1.487
O4 0.000 1.107 -0.517
O5 0.000 -1.107 -0.517

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18501.82561.39911.3991
O21.18503.01052.32142.3214
Be31.82563.01051.47201.4720
O41.39912.32141.47202.2142
O51.39912.32141.47202.2142

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 78.921 C1 O5 Be3 78.921
O2 C1 O4 127.693 O2 C1 O5 127.693
O4 C1 O5 104.614 O4 Be3 O5 97.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability