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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-166.084154
Energy at 298.15K
HF Energy	-165.655156
Nuclear repulsion energy	48.326580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3983	3785	71.42
2	A₁	732	696	19.73
3	A₁	640	609	102.69
4	A₁	297	282	19.10
5	A₂	217i	207i	0.00
6	B₁	337	320	65.76
7	B₂	3980	3783	139.10
8	B₂	1511	1436	282.16
9	B₂	519	494	297.32

Atom	y (Å)	z (Å)
Be1	0.000	0.016
O2	1.451	0.084
O3	-1.451	0.084
H4	2.004	-0.700
H5	-2.004	-0.700

	Be1	O2	O3	H4	H5
Be1		1.4523	1.4523	2.1282	2.1282
O2	1.4523		2.9014	0.9597	3.5427
O3	1.4523	2.9014		3.5427	0.9597
H4	2.1282	0.9597	3.5427		4.0083
H5	2.1282	3.5427	0.9597	4.0083

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-166.084942
Energy at 298.15K	-166.086509
HF Energy	-165.655443
Nuclear repulsion energy	48.300797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3963	3766	47.17
2	A	726	690	10.78
3	A	640	608	63.78
4	A	301	286	12.36
5	A	249	237	113.00
6	B	3960	3764	151.39
7	B	1508	1433	277.33
8	B	611	580	306.83
9	B	297	282	91.05

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.454	-0.063
O3	0.000	-1.454	-0.063
H4	0.527	1.948	0.571
H5	-0.527	-1.948	0.571

	Be1	O2	O3	H4	H5
Be1		1.4544	1.4544	2.1073	2.1073
O2	1.4544		2.9082	0.9611	3.5009
O3	1.4544	2.9082		3.5009	0.9611
H4	2.1073	0.9611	3.5009		4.0371
H5	2.1073	3.5009	0.9611	4.0371

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	122.537		Be1	O3	H5	122.537
O2	Be1	O3	174.633

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	120.102		Be1	O3	H5	120.102
O2	Be1	O3	177.779

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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