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All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: QCISD(TQ)=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 QCISD(TQ)=FULL/6-31+G**
 hartrees
Energy at 0K-166.110987
Energy at 298.15K 
HF Energy-165.662977
Nuclear repulsion energy48.786659
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(TQ)=FULL/6-31+G**
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 4072 4072        
2 A1 741 741        
3 A1 515 515        
4 A1 297 297        
5 A2 213i 213i        
6 B1 411 411        
7 B2 4070 4070        
8 B2 1533 1533        
9 B2 340 340        

Unscaled Zero Point Vibrational Energy (zpe) 5882.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5882.5 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 QCISD(TQ)=FULL/6-31+G**
ABC
21.56489 0.22625 0.22390

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.007
O2 0.000 1.429 0.070
O3 0.000 -1.429 0.070
H4 0.000 2.135 -0.571
H5 0.000 -2.135 -0.571

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.43031.43032.21182.2118
O21.43032.85790.95323.6211
O31.43032.85793.62110.9532
H42.21180.95323.62114.2702
H52.21183.62110.95324.2702

picture of Beryllium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be1 O2 H4 135.282 Be1 O3 H5 135.282
O2 Be1 O3 174.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability