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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	-166.208280
Energy at 298.15K
HF Energy	-165.723311
Nuclear repulsion energy	49.090926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4165	4165	61.94
2	A₁	756	756	7.00
3	A₁	604	604	191.86
4	A₁	300	300	13.88
5	A₂	198i	198i	0.00
6	B₁	354	354	80.08
7	B₂	4161	4161	176.00
8	B₂	1556	1556	432.18
9	B₂	491	491	283.17

Atom	y (Å)	z (Å)
Be1	0.000	0.001
O2	1.424	0.076
O3	-1.424	0.076
H4	2.073	-0.606
H5	-2.073	-0.606

	Be1	O2	O3	H4	H5
Be1		1.4263	1.4263	2.1603	2.1603
O2	1.4263		2.8486	0.9414	3.5634
O3	1.4263	2.8486		3.5634	0.9414
H4	2.1603	0.9414	3.5634		4.1465
H5	2.1603	3.5634	0.9414	4.1465

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

using model chemistry: CISD/Def2TZVPP

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	-166.209023
Energy at 298.15K	-166.210510
HF Energy	-165.724004
Nuclear repulsion energy	49.082150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	4153	28.11
2	A	751	751	1.79
3	A	591	591	99.01
4	A	321	321	46.69
5	A	190	190	144.81
6	B	4150	4150	197.10
7	B	1557	1557	424.49
8	B	584	584	359.63
9	B	312	312	81.58

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.002
O2	0.000	1.426	-0.051
O3	0.000	-1.426	-0.051
H4	0.552	2.031	0.415
H5	-0.552	-2.031	0.415

	Be1	O2	O3	H4	H5
Be1		1.4273	1.4273	2.1453	2.1453
O2	1.4273		2.8529	0.9422	3.5318
O3	1.4273	2.8529		3.5318	0.9422
H4	2.1453	0.9422	3.5318		4.2087
H5	2.1453	3.5318	0.9422	4.2087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.556		Be1	O3	H5	130.556
O2	Be1	O3	173.964

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.583		Be1	O3	H5	128.583
O2	Be1	O3	176.023

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

using model chemistry: CISD/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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