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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	-164.035307
Energy at 298.15K
HF Energy	-164.035307
Nuclear repulsion energy	49.984617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4112	3627	6.26
2	A₁	905	799	12.63
3	A₁	515	454	105.65
4	A₁	296	261	2.61
5	A₂	369i	326i	0.00
6	B₁	332	293	13.82
7	B₂	4109	3624	33.64
8	B₂	1822	1608	175.37
9	B₂	242	214	308.61

Atom	y (Å)	z (Å)
Be1	0.000	-0.141
O2	1.359	0.094
O3	-1.359	0.094
H4	2.171	-0.472
H5	-2.171	-0.472

	Be1	O2	O3	H4	H5
Be1		1.3796	1.3796	2.1956	2.1956
O2	1.3796		2.7186	0.9892	3.5750
O3	1.3796	2.7186		3.5750	0.9892
H4	2.1956	0.9892	3.5750		4.3412
H5	2.1956	3.5750	0.9892	4.3412

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

using model chemistry: PBE1PBE/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	-164.038011
Energy at 298.15K	-164.039517
HF Energy	-164.038011
Nuclear repulsion energy	49.570485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4035	3559	4.15
2	A	873	770	8.33
3	A	590	521	50.30
4	A	451	398	59.50
5	A	278	245	0.83
6	B	4040	3563	15.24
7	B	1778	1568	150.57
8	B	531	468	328.09
9	B	294	260	48.86

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.091
O2	0.000	1.384	-0.077
O3	0.000	-1.384	-0.077
H4	0.559	2.030	0.432
H5	-0.559	-2.030	0.432

	Be1	O2	O3	H4	H5
Be1		1.3941	1.3941	2.1334	2.1334
O2	1.3941		2.7678	0.9950	3.4970
O3	1.3941	2.7678		3.4970	0.9950
H4	2.1334	0.9950	3.4970		4.2120
H5	2.1334	3.4970	0.9950	4.2120

	hartrees
Energy at 0K	-164.030144
Energy at 298.15K
HF Energy	-164.030144
Nuclear repulsion energy	50.841133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4247	3747	0.00
2	Σ_g	944	833	0.00
3	Σ_u	4242	3742	139.02
4	Σ_u	2012	1775	294.58
5	Π_g	353i	311i	0.00
5	Π_g	353i	311i	0.00
6	Π_u	325	287	12.82
6	Π_u	325	287	12.82
7	Π_u	421i	372i	176.25
7	Π_u	421i	372i	176.25

	Be1	O2	O3	H4	H5
Be1		1.3394	1.3394	2.3174	2.3174
O2	1.3394		2.6789	0.9780	3.6568
O3	1.3394	2.6789		3.6568	0.9780
H4	2.3174	0.9780	3.6568		4.6348
H5	2.3174	3.6568	0.9780	4.6348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.265		Be1	O3	H5	135.265
O2	Be1	O3	160.322

Number	Element	Mulliken
1	Be	0.209
2	O	-0.329
3	O	-0.329
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-1.834	1.834
CHELPG
AIM
ESP

<r²>	47.394
(<r²>)^1/2	6.884

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

using model chemistry: PBE1PBE/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)