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: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-277.841735
Energy at 298.15K-277.842913
HF Energy-277.145058
Nuclear repulsion energy137.292085
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 QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1949 1835 362.06      
2 A1 1126 1060 122.25      
3 A1 879 828 158.96      
4 A1 751 707 77.14      
5 B1 790 744 44.47      
6 B1 299 282 73.43      
7 B2 1245 1172 407.34      
8 B2 784 738 57.22      
9 B2 574 541 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 4199.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3952.9 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 QCISD/6-31G**
ABC
0.42663 0.25010 0.15767

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
O2 0.000 0.000 1.530
Be3 0.000 0.000 -1.492
O4 0.000 1.111 -0.518
O5 0.000 -1.111 -0.518

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.19511.82731.40071.4007
O21.19513.02252.32992.3299
Be31.82733.02251.47831.4783
O41.40072.32991.47832.2228
O51.40072.32991.47832.2228

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 78.746 C1 O5 Be3 78.746
O2 C1 O4 127.492 O2 C1 O5 127.492
O4 C1 O5 105.017 O4 Be3 O5 97.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability