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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	-164.169783
Energy at 298.15K
HF Energy	-164.169783
Nuclear repulsion energy	49.945673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4124	4124	7.64
2	A₁	898	898	11.74
3	A₁	497	497	109.04
4	A₁	286	286	3.18
5	A₂	362i	362i	0.00
6	B₁	327	327	9.30
7	B₂	4120	4120	25.81
8	B₂	1812	1812	193.29
9	B₂	197	197	314.43

Atom	y (Å)	z (Å)
Be1	0.000	-0.133
O2	1.362	0.092
O3	-1.362	0.092
H4	2.173	-0.474
H5	-2.173	-0.474

	Be1	O2	O3	H4	H5
Be1		1.3802	1.3802	2.1993	2.1993
O2	1.3802		2.7235	0.9890	3.5795
O3	1.3802	2.7235		3.5795	0.9890
H4	2.1993	0.9890	3.5795		4.3455
H5	2.1993	3.5795	0.9890	4.3455

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

using model chemistry: wB97X-D/STO-3G

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	-164.172282
Energy at 298.15K	-164.173754
HF Energy	-164.172282
Nuclear repulsion energy	49.535971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4054	4054	5.45
2	A	869	869	8.12
3	A	579	579	50.26
4	A	434	434	63.10
5	A	277	277	1.44
6	B	4058	4058	11.96
7	B	1773	1773	167.39
8	B	518	518	337.14
9	B	294	294	51.69

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.084
O2	0.000	1.386	-0.075
O3	0.000	-1.386	-0.075
H4	0.557	2.033	0.435
H5	-0.557	-2.033	0.435

	Be1	O2	O3	H4	H5
Be1		1.3949	1.3949	2.1367	2.1367
O2	1.3949		2.7716	0.9948	3.5009
O3	1.3949	2.7716		3.5009	0.9948
H4	2.1367	0.9948	3.5009		4.2152
H5	2.1367	3.5009	0.9948	4.2152

	hartrees
Energy at 0K	-164.165066
Energy at 298.15K
HF Energy	-164.165066
Nuclear repulsion energy	50.789258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4259	4259	0.00
2	Σ_g	950	950	0.00
3	Σ_u	4254	4254	122.47
4	Σ_u	2022	2022	314.36
5	Π_g	339i	339i	0.00
5	Π_g	339i	339i	0.00
6	Π_u	325	325	10.24
6	Π_u	325	325	10.24
7	Π_u	409i	409i	187.48
7	Π_u	409i	409i	187.48

	Be1	O2	O3	H4	H5
Be1		1.3411	1.3411	2.3192	2.3192
O2	1.3411		2.6822	0.9781	3.6603
O3	1.3411	2.6822		3.6603	0.9781
H4	2.3192	0.9781	3.6603		4.6383
H5	2.3192	3.6603	0.9781	4.6383

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.697		Be1	O3	H5	135.697
O2	Be1	O3	161.213

Number	Element	Mulliken
1	Be	0.237
2	O	-0.339
3	O	-0.339
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.000	0.000	-1.869	1.869
CHELPG
AIM
ESP

<r²>	47.545
(<r²>)^1/2	6.895

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

using model chemistry: wB97X-D/STO-3G

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)