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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	-165.394984
Energy at 298.15K
HF Energy	-165.394984
Nuclear repulsion energy	48.373207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3673	3502	17.27
2	A₁	788	752	18.77
3	A₁	495	472	162.85
4	A₁	279	266	0.26
5	A₂	157i	150i	0.00
6	B₁	289	275	68.06
7	B₂	3671	3500	117.03
8	B₂	1651	1574	197.07
9	B₂	365	348	364.25

Atom	y (Å)	z (Å)
Be1	0.000	0.045
O2	1.434	0.066
O3	-1.434	0.066
H4	2.140	-0.618
H5	-2.140	-0.618

	Be1	O2	O3	H4	H5
Be1		1.4345	1.4345	2.2402	2.2402
O2	1.4345		2.8687	0.9824	3.6390
O3	1.4345	2.8687		3.6390	0.9824
H4	2.2402	0.9824	3.6390		4.2795
H5	2.2402	3.6390	0.9824	4.2795

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

using model chemistry: PBEPBE/3-21G*

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	-165.395337
Energy at 298.15K	-165.396618
HF Energy	-165.395337
Nuclear repulsion energy	48.293299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3467	13.04
2	A	782	746	14.11
3	A	494	471	128.56
4	A	272	259	19.62
5	A	239	228	50.82
6	B	3636	3467	95.98
7	B	1641	1564	191.59
8	B	451	430	394.47
9	B	265	253	96.13

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.063
O2	0.000	1.439	-0.055
O3	0.000	-1.439	-0.055
H4	0.407	2.084	0.568
H5	-0.407	-2.084	0.568

	Be1	O2	O3	H4	H5
Be1		1.4387	1.4387	2.2150	2.2150
O2	1.4387		2.8773	0.9851	3.6005
O3	1.4387	2.8773		3.6005	0.9851
H4	2.2150	0.9851	3.6005		4.2469
H5	2.2150	3.6005	0.9851	4.2469

	hartrees
Energy at 0K	-165.391611
Energy at 298.15K
HF Energy	-165.391611
Nuclear repulsion energy	48.902228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3832	3653	0.00
2	Σ_g	817	779	0.00
3	Σ_u	3829	3651	340.49
4	Σ_u	1726	1646	290.37
5	Π_g	270i	257i	0.00
5	Π_g	270i	257i	0.00
6	Π_u	289	276	11.34
6	Π_u	289	276	11.34
7	Π_u	333i	317i	439.83
7	Π_u	333i	317i	439.83

	Be1	O2	O3	H4	H5
Be1		1.4096	1.4096	2.3787	2.3787
O2	1.4096		2.8191	0.9692	3.7883
O3	1.4096	2.8191		3.7883	0.9692
H4	2.3787	0.9692	3.7883		4.7575
H5	2.3787	3.7883	0.9692	4.7575

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.074		Be1	O3	H5	135.074
O2	Be1	O3	178.362

Number	Element	Mulliken
1	Be	0.449
2	O	-0.594
3	O	-0.594
4	H	0.370
5	H	0.370

	x	y	z	Total
	0.000	0.000	-2.574	2.574
CHELPG
AIM
ESP

<r²>	52.007
(<r²>)^1/2	7.212

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

using model chemistry: PBEPBE/3-21G*

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)