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

using model chemistry: QCISD(TQ)=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-166.102836
Energy at 298.15K 
HF Energy-165.655128
Nuclear repulsion energy48.331507
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/cc-pVDZ
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 3963 3963        
2 A1 731 731        
3 A1 642 642        
4 A1 295 295        
5 A2 226i 226i        
6 B1 336 336        
7 B2 3961 3961        
8 B2 1508 1508        
9 B2 518 518        

Unscaled Zero Point Vibrational Energy (zpe) 5864.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5864.2 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/cc-pVDZ
ABC
14.42609 0.22361 0.22020

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.015
O2 0.000 1.450 0.084
O3 0.000 -1.450 0.084
H4 0.000 2.005 -0.700
H5 0.000 -2.005 -0.700

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.45191.45192.12842.1284
O21.45192.90060.96013.5429
O31.45192.90063.54290.9601
H42.12840.96013.54294.0095
H52.12843.54290.96014.0095

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 122.550 Be1 O3 H5 122.550
O2 Be1 O3 174.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability