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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.912190
Energy at 298.15K
HF Energy	-165.646423
Nuclear repulsion energy	48.456552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4046	3896	11.17
2	A₁	763	735	4.49
3	A₁	406	391	156.10
4	A₁	251	241	423.36
5	A₂	146i	140i	0.00
6	B₁	398	383	63.22
7	B₂	4046	3897	382.98
8	B₂	1605	1546	416.15
9	B₂	170	164	94.49

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.431	0.031
O3	-1.431	0.031
H4	2.352	-0.234
H5	-2.352	-0.234

	Be1	O2	O3	H4	H5
Be1		1.4318	1.4318	2.3632	2.3632
O2	1.4318		2.8627	0.9582	3.7928
O3	1.4318	2.8627		3.7928	0.9582
H4	2.3632	0.9582	3.7928		4.7044
H5	2.3632	3.7928	0.9582	4.7044

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-165.912297
Energy at 298.15K	-165.913253
HF Energy	-165.646196
Nuclear repulsion energy	48.411988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4037	3888	5.84
2	A	761	733	2.27
3	A	402	387	116.78
4	A	267	257	182.24
5	A	128	123	303.82
6	B	4038	3889	370.18
7	B	1602	1543	408.40
8	B	402	387	127.91
9	B	258	249	374.64

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.005
O2	0.000	1.434	-0.023
O3	0.000	-1.434	-0.023
H4	0.266	2.334	0.174
H5	-0.266	-2.334	0.174

	Be1	O2	O3	H4	H5
Be1		1.4338	1.4338	2.3547	2.3547
O2	1.4338		2.8671	0.9589	3.7816
O3	1.4338	2.8671		3.7816	0.9589
H4	2.3547	0.9589	3.7816		4.6973
H5	2.3547	3.7816	0.9589	4.6973

	hartrees
Energy at 0K	-165.912018
Energy at 298.15K
HF Energy	-165.647128
Nuclear repulsion energy	48.565107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4066	3916	0.00
2	Σ_g	768	740	0.00
3	Σ_u	4066	3916	438.33
4	Σ_u	1615	1555	444.55
5	Π_g	208i	200i	0.00
5	Π_g	208i	200i	0.00
6	Π_u	397	382	46.30
6	Π_u	397	382	46.30
7	Π_u	196i	188i	600.85
7	Π_u	196i	188i	600.85

	Be1	O2	O3	H4	H5
Be1		1.4268	1.4268	2.3834	2.3834
O2	1.4268		2.8536	0.9566	3.8102
O3	1.4268	2.8536		3.8102	0.9566
H4	2.3834	0.9566	3.8102		4.7668
H5	2.3834	3.8102	0.9566	4.7668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	162.459		Be1	O3	H5	162.459
O2	Be1	O3	177.022

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	159.111		Be1	O3	H5	159.111
O2	Be1	O3	177.724

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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