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

using model chemistry: MP3=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-166.137199
Energy at 298.15K-166.138498
HF Energy-165.675641
Nuclear repulsion energy48.875328
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 MP3=FULL/aug-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 A 4065 4065 20.84      
2 A 712 712 1.15      
3 A 528 528 96.13      
4 A 287 287 27.41      
5 A 189 189 161.58      
6 B 4063 4063 192.31      
7 B 1507 1507 430.24      
8 B 525 525 350.82      
9 B 266 266 66.01      

Unscaled Zero Point Vibrational Energy (zpe) 6070.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6070.2 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 MP3=FULL/aug-cc-pVDZ
ABC
18.35220 0.22671 0.22624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.019
O2 0.000 1.428 -0.053
O3 0.000 -1.428 -0.053
H4 0.549 2.069 0.387
H5 -0.549 -2.069 0.387

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.43021.43022.17232.1723
O21.43022.85690.95183.5678
O31.43022.85693.56780.9518
H42.17230.95183.56784.2817
H52.17233.56780.95184.2817

picture of Beryllium hydroxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be1 O2 H4 130.480 Be1 O3 H5 130.480
O2 Be1 O3 174.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability