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

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-278.235742
Energy at 298.15K-278.236920
HF Energy-277.255984
Nuclear repulsion energy138.079865
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 MP2=FULL/aug-cc-pVTZ
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 1906 1814 425.77      
2 A1 1121 1066 135.89      
3 A1 871 828 170.56      
4 A1 739 703 84.11      
5 B1 796 757 27.16      
6 B1 302 287 79.85      
7 B2 1209 1150 425.36      
8 B2 746 710 85.67      
9 B2 579 551 2.73      

Unscaled Zero Point Vibrational Energy (zpe) 4133.9 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 3933.0 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 MP2=FULL/aug-cc-pVTZ
ABC
0.43028 0.25353 0.15953

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.333
O2 0.000 0.000 1.518
Be3 0.000 0.000 -1.486
O4 0.000 1.107 -0.513
O5 0.000 -1.107 -0.513

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18541.81941.39271.3927
O21.18543.00492.31292.3129
Be31.81943.00491.47421.4742
O41.39272.31291.47422.2133
O51.39272.31291.47422.2133

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 78.729 C1 O5 Be3 78.729
O2 C1 O4 127.381 O2 C1 O5 127.381
O4 C1 O5 105.237 O4 Be3 O5 97.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability