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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	-166.413994
Energy at 298.15K
HF Energy	-166.413994
Nuclear repulsion energy	49.152346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4064	4064	54.32
2	A₁	753	753	5.47
3	A₁	551	551	184.81
4	A₁	294	294	9.64
5	A₂	186i	186i	0.00
6	B₁	338	338	60.58
7	B₂	4061	4061	190.91
8	B₂	1544	1544	424.31
9	B₂	457	457	264.54

Atom	y (Å)	z (Å)
Be1	0.000	-0.005
O2	1.418	0.074
O3	-1.418	0.074
H4	2.103	-0.582
H5	-2.103	-0.582

	Be1	O2	O3	H4	H5
Be1		1.4199	1.4199	2.1811	2.1811
O2	1.4199		2.8354	0.9486	3.5816
O3	1.4199	2.8354		3.5816	0.9486
H4	2.1811	0.9486	3.5816		4.2069
H5	2.1811	3.5816	0.9486	4.2069

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-166.414585
Energy at 298.15K	-166.415986
HF Energy	-166.414585
Nuclear repulsion energy	49.124428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4049	4049	25.77
2	A	749	749	1.63
3	A	543	543	92.14
4	A	310	310	35.24
5	A	186	186	132.38
6	B	4047	4047	204.16
7	B	1542	1542	416.17
8	B	538	538	339.91
9	B	304	304	65.80

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.002
O2	0.000	1.421	-0.051
O3	0.000	-1.421	-0.051
H4	0.531	2.060	0.408
H5	-0.531	-2.060	0.408

	Be1	O2	O3	H4	H5
Be1		1.4216	1.4216	2.1657	2.1657
O2	1.4216		2.8412	0.9496	3.5506
O3	1.4216	2.8412		3.5506	0.9496
H4	2.1657	0.9496	3.5506		4.2543
H5	2.1657	3.5506	0.9496	4.2543

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.108		Be1	O3	H5	133.108
O2	Be1	O3	173.633

Number	Element	Mulliken
1	Be	-0.110
2	O	-0.139
3	O	-0.139
4	H	0.194
5	H	0.194

	x	y	z	Total
	0.000	0.000	-2.288	2.288
CHELPG
AIM
ESP

<r²>	51.473
(<r²>)^1/2	7.174

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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