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

using model chemistry: QCISD(TQ)=FULL/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 QCISD(TQ)=FULL/cc-pVTZ
 hartrees
Energy at 0K-166.318044
Energy at 298.15K 
HF Energy-165.720369
Nuclear repulsion energy49.037999
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-pVTZ
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 4030 4030        
2 A1 756 756        
3 A1 571 571        
4 A1 316 316        
5 A2 209i 209i        
6 B1 374 374        
7 B2 4028 4028        
8 B2 1555 1555        
9 B2 448 448        

Unscaled Zero Point Vibrational Energy (zpe) 5934.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5934.0 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 QCISD(TQ)=FULL/cc-pVTZ
ABC
17.67753 0.22970 0.22675

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
O2 0.000 1.424 0.078
O3 0.000 -1.424 0.078
H4 0.000 2.059 -0.627
H5 0.000 -2.059 -0.627

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.42581.42582.15312.1531
O21.42582.84740.94993.5540
O31.42582.84743.55400.9499
H42.15310.94993.55404.1190
H52.15313.55400.94994.1190

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 128.886 Be1 O3 H5 128.886
O2 Be1 O3 173.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability