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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	-166.197138
Energy at 298.15K
HF Energy	-165.705408
Nuclear repulsion energy	48.735516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4055	3864	48.17
2	A₁	744	708	4.90
3	A₁	547	521	277.92
4	A₁	334	318	1.41
5	A₂	236i	225i	0.00
6	B₁	385	367	64.81
7	B₂	4053	3862	228.88
8	B₂	1575	1500	444.84
9	B₂	420	401	300.93

Atom	y (Å)	z (Å)
Be1	0.000	-0.008
O2	1.431	0.072
O3	-1.431	0.072
H4	2.144	-0.558
H5	-2.144	-0.558

	Be1	O2	O3	H4	H5
Be1		1.4329	1.4329	2.2138	2.2138
O2	1.4329		2.8614	0.9518	3.6300
O3	1.4329	2.8614		3.6300	0.9518
H4	2.2138	0.9518	3.6300		4.2885
H5	2.2138	3.6300	0.9518	4.2885

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

using model chemistry: MP2=FULL/TZVP

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	-166.198078
Energy at 298.15K	-166.199652
HF Energy	-165.706042
Nuclear repulsion energy	48.691666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4039	3848	22.88
2	A	738	703	1.22
3	A	552	525	146.91
4	A	355	338	24.36
5	A	232	221	184.40
6	B	4037	3846	228.38
7	B	1571	1496	431.84
8	B	545	519	410.41
9	B	345	329	84.85

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.002
O2	0.000	1.435	-0.050
O3	0.000	-1.435	-0.050
H4	0.527	2.091	0.397
H5	-0.527	-2.091	0.397

	Be1	O2	O3	H4	H5
Be1		1.4356	1.4356	2.1918	2.1918
O2	1.4356		2.8693	0.9528	3.5923
O3	1.4356	2.8693		3.5923	0.9528
H4	2.1918	0.9528	3.5923		4.3118
H5	2.1918	3.5923	0.9528	4.3118

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.393		Be1	O3	H5	135.393
O2	Be1	O3	173.660

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.130		Be1	O3	H5	132.130
O2	Be1	O3	175.817

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

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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