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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	-165.394969
Energy at 298.15K
HF Energy	-165.394969
Nuclear repulsion energy	48.373546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3670	3636	17.36
2	A₁	788	781	18.59
3	A₁	489	485	161.63
4	A₁	269	267	0.78
5	A₂	191i	189i	0.00
6	B₁	289	286	68.80
7	B₂	3668	3635	116.54
8	B₂	1651	1636	196.89
9	B₂	350	347	365.06

Atom	y (Å)	z (Å)
Be1	0.000	0.046
O2	1.434	0.066
O3	-1.434	0.066
H4	2.138	-0.619
H5	-2.138	-0.619

	Be1	O2	O3	H4	H5
Be1		1.4346	1.4346	2.2395	2.2395
O2	1.4346		2.8688	0.9824	3.6379
O3	1.4346	2.8688		3.6379	0.9824
H4	2.2395	0.9824	3.6379		4.2767
H5	2.2395	3.6379	0.9824	4.2767

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

using model chemistry: PBEPBEultrafine/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	-165.395333
Energy at 298.15K	-165.396621
HF Energy	-165.395333
Nuclear repulsion energy	48.292399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3602	12.97
2	A	782	775	14.09
3	A	495	490	129.15
4	A	271	269	21.15
5	A	240	238	48.71
6	B	3635	3602	96.03
7	B	1641	1626	191.50
8	B	451	447	394.24
9	B	265	262	94.93

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.061
O2	0.000	1.439	-0.056
O3	0.000	-1.439	-0.056
H4	0.406	2.085	0.567
H5	-0.406	-2.085	0.567

	Be1	O2	O3	H4	H5
Be1		1.4387	1.4387	2.2152	2.2152
O2	1.4387		2.8773	0.9851	3.6012
O3	1.4387	2.8773		3.6012	0.9851
H4	2.2152	0.9851	3.6012		4.2482
H5	2.2152	3.6012	0.9851	4.2482

	hartrees
Energy at 0K	-165.391616
Energy at 298.15K
HF Energy	-165.391616
Nuclear repulsion energy	48.903018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3831	3797	0.00
2	Σ_g	816	809	0.00
3	Σ_u	3828	3794	340.43
4	Σ_u	1725	1709	290.20
5	Π_g	266i	263i	0.00
5	Π_g	266i	263i	0.00
6	Π_u	289	287	11.06
6	Π_u	289	287	11.06
7	Π_u	330i	327i	440.02
7	Π_u	330i	327i	440.02

	Be1	O2	O3	H4	H5
Be1		1.4095	1.4095	2.3787	2.3787
O2	1.4095		2.8191	0.9692	3.7882
O3	1.4095	2.8191		3.7882	0.9692
H4	2.3787	0.9692	3.7882		4.7574
H5	2.3787	3.7882	0.9692	4.7574

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.985		Be1	O3	H5	134.985
O2	Be1	O3	178.433

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	-2.577	2.577
CHELPG
AIM
ESP

<r²>	52.005
(<r²>)^1/2	7.211

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

using model chemistry: PBEPBEultrafine/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)