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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	-166.045185
Energy at 298.15K
HF Energy	-165.633909
Nuclear repulsion energy	48.715344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3946	3718	58.02
2	A₁	743	700	10.10
3	A₁	561	528	193.75
4	A₁	278	262	2.24
5	A₂	248i	233i	0.00
6	B₁	344	324	69.78
7	B₂	3943	3715	172.82
8	B₂	1550	1460	343.85
9	B₂	412	388	356.95

Atom	y (Å)	z (Å)
Be1	0.000	0.015
O2	1.432	0.078
O3	-1.432	0.078
H4	2.054	-0.655
H5	-2.054	-0.655

	Be1	O2	O3	H4	H5
Be1		1.4337	1.4337	2.1606	2.1606
O2	1.4337		2.8647	0.9614	3.5627
O3	1.4337	2.8647		3.5627	0.9614
H4	2.1606	0.9614	3.5627		4.1082
H5	2.1606	3.5627	0.9614	4.1082

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

using model chemistry: MP2=FULL/6-31G*

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	-166.046316
Energy at 298.15K	-166.047782
HF Energy	-165.634653
Nuclear repulsion energy	48.680960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3919	3692	30.66
2	A	736	694	3.50
3	A	570	537	103.96
4	A	298	281	46.78
5	A	246	232	126.08
6	B	3917	3690	177.26
7	B	1546	1456	334.39
8	B	562	530	390.76
9	B	293	276	102.91

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.023
O2	0.000	1.436	-0.056
O3	0.000	-1.436	-0.056
H4	0.567	1.992	0.490
H5	-0.567	-1.992	0.490

	Be1	O2	O3	H4	H5
Be1		1.4363	1.4363	2.1334	2.1334
O2	1.4363		2.8719	0.9633	3.5168
O3	1.4363	2.8719		3.5168	0.9633
H4	2.1334	0.9633	3.5168		4.1416
H5	2.1334	3.5168	0.9633	4.1416

	hartrees
Energy at 0K	-166.040648
Energy at 298.15K
HF Energy	-165.629968
Nuclear repulsion energy	49.433412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4136	3897	0.00
2	Σ_g	799	753	0.00
3	Σ_u	4131	3892	509.38
4	Σ_u	1671	1574	515.82
5	Π_g	303i	285i	0.00
5	Π_g	303i	285i	0.00
6	Π_u	356	335	14.82
6	Π_u	356	335	14.82
7	Π_u	307i	289i	391.08
7	Π_u	307i	289i	391.08

	Be1	O2	O3	H4	H5
Be1		1.3982	1.3982	2.3470	2.3470
O2	1.3982		2.7964	0.9488	3.7453
O3	1.3982	2.7964		3.7453	0.9488
H4	2.3470	0.9488	3.7453		4.6941
H5	2.3470	3.7453	0.9488	4.6941

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.767		Be1	O3	H5	127.767
O2	Be1	O3	174.945

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.325		Be1	O3	H5	124.325
O2	Be1	O3	177.387

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: MP2=FULL/6-31G*

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)