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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	-34.353740
Energy at 298.15K
HF Energy	-34.353740
Nuclear repulsion energy	25.127774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4004	4004	42.98
2	A₁	730	730	3.07
3	A₁	610	610	177.18
4	A₁	294	294	10.35
5	A₂	291i	291i	0.00
6	B₁	361	361	86.76
7	B₂	4003	4003	103.96
8	B₂	1513	1513	354.08
9	B₂	483	483	353.33

Atom	y (Å)	z (Å)
Be1	0.000	0.018
O2	1.425	0.077
O3	-1.425	0.077
H4	2.046	-0.651
H5	-2.046	-0.651

	Be1	O2	O3	H4	H5
Be1		1.4265	1.4265	2.1527	2.1527
O2	1.4265		2.8506	0.9565	3.5470
O3	1.4265	2.8506		3.5470	0.9565
H4	2.1527	0.9565	3.5470		4.0925
H5	2.1527	3.5470	0.9565	4.0925

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

using model chemistry: wB97X-D/CEP-121G*

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	-34.354698
Energy at 298.15K	-34.356237
HF Energy	-34.354698
Nuclear repulsion energy	25.125828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3988	3988	21.36
2	A	727	727	0.61
3	A	607	607	90.98
4	A	321	321	57.87
5	A	224	224	147.96
6	B	3987	3987	110.89
7	B	1512	1512	351.02
8	B	600	600	392.64
9	B	311	311	100.60

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.022
O2	0.000	1.428	-0.053
O3	0.000	-1.428	-0.053
H4	0.563	1.998	0.470
H5	-0.563	-1.998	0.470

	Be1	O2	O3	H4	H5
Be1		1.4279	1.4279	2.1337	2.1337
O2	1.4279		2.8551	0.9576	3.5112
O3	1.4279	2.8551		3.5112	0.9576
H4	2.1337	0.9576	3.5112		4.1526
H5	2.1337	3.5112	0.9576	4.1526

	hartrees
Energy at 0K	-34.346053
Energy at 298.15K
HF Energy	-34.346053
Nuclear repulsion energy	25.294863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4160	4160	0.00
2	Σ_g	766	766	0.00
3	Σ_u	4158	4158	380.46
4	Σ_u	1604	1604	483.98
5	Π_g	453i	453i	0.00
5	Π_g	453i	453i	0.00
6	Π_u	344	344	15.73
6	Π_u	344	344	15.73
7	Π_u	472i	472i	464.19
7	Π_u	472i	472i	464.19

	Be1	O2	O3	H4	H5
Be1		1.3998	1.3998	2.3465	2.3465
O2	1.3998		2.7997	0.9467	3.7463
O3	1.3998	2.7997		3.7463	0.9467
H4	2.3465	0.9467	3.7463		4.6930
H5	2.3465	3.7463	0.9467	4.6930

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.116		Be1	O3	H5	128.116
O2	Be1	O3	175.274

Number	Element	Mulliken
1	Be	0.470
2	O	-0.664
3	O	-0.664
4	H	0.429
5	H	0.429

	x	y	z	Total
	0.000	0.000	-2.803	2.803
CHELPG
AIM
ESP

<r²>	43.228
(<r²>)^1/2	6.575

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

using model chemistry: wB97X-D/CEP-121G*

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)