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

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-278.340168
Energy at 298.15K-278.341130
HF Energy-278.340168
Nuclear repulsion energy134.284917
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 B3PW91/6-31G
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 1870 1791 324.33      
2 A1 1055 1011 141.91      
3 A1 804 770 128.56      
4 A1 684 655 86.01      
5 B1 724 693 41.30      
6 B1 277 265 87.61      
7 B2 1112 1065 346.74      
8 B2 641 614 60.60      
9 B2 537 514 7.95      

Unscaled Zero Point Vibrational Energy (zpe) 3851.4 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3688.5 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 B3PW91/6-31G
ABC
0.41457 0.23624 0.15049

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.360
O2 0.000 0.000 1.565
Be3 0.000 0.000 -1.550
O4 0.000 1.127 -0.530
O5 0.000 -1.127 -0.530

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.20501.91001.43691.4369
O21.20503.11502.37982.3798
Be31.91003.11501.51981.5198
O41.43692.37981.51982.2549
O51.43692.37981.51982.2549

picture of Beryllium Carbonate state 1 conformation 1
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