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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-277.859772
Energy at 298.15K-277.861005
HF Energy-277.154807
Nuclear repulsion energy138.006536
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/6-31+G**
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 1980 1845 494.86      
2 A1 1146 1067 150.95      
3 A1 911 849 200.43      
4 A1 761 709 77.35      
5 B1 816 760 46.98      
6 B1 304 283 81.70      
7 B2 1269 1182 500.90      
8 B2 824 768 47.77      
9 B2 589 549 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 4299.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4005.6 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/6-31+G**
ABC
0.43420 0.25139 0.15921

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

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 1.525
Be3 0.000 0.000 -1.493
O4 0.000 1.102 -0.515
O5 0.000 -1.102 -0.515

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18921.82831.39151.3915
O21.18923.01752.31792.3179
Be31.82833.01751.47321.4732
O41.39152.31791.47322.2033
O51.39152.31791.47322.2033

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 79.259 C1 O5 Be3 79.259
O2 C1 O4 127.657 O2 C1 O5 127.657
O4 C1 O5 104.686 O4 Be3 O5 96.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability