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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	-166.327781
Energy at 298.15K
HF Energy	-165.722846
Nuclear repulsion energy	48.931772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4056	4056	49.63
2	A₁	745	745	7.27
3	A₁	608	608	172.07
4	A₁	298	298	14.01
5	A₂	205i	205i	0.00
6	B₁	349	349	64.37
7	B₂	4054	4054	155.61
8	B₂	1533	1533	404.61
9	B₂	495	495	283.03

Atom	y (Å)	z (Å)
Be1	0.000	-0.008
O2	1.428	0.079
O3	-1.428	0.079
H4	2.071	-0.617
H5	-2.071	-0.617

	Be1	O2	O3	H4	H5
Be1		1.4306	1.4306	2.1585	2.1585
O2	1.4306		2.8559	0.9474	3.5673
O3	1.4306	2.8559		3.5673	0.9474
H4	2.1585	0.9474	3.5673		4.1416
H5	2.1585	3.5673	0.9474	4.1416

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

using model chemistry: CCSD=FULL/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	-166.328597
Energy at 298.15K	-166.330086
HF Energy	-165.723555
Nuclear repulsion energy	48.920459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4043	4043	22.76
2	A	740	740	1.92
3	A	593	593	87.36
4	A	316	316	39.32
5	A	199	199	140.71
6	B	4042	4042	170.50
7	B	1534	1534	397.29
8	B	587	587	345.18
9	B	308	308	76.81

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.003
O2	0.000	1.431	-0.054
O3	0.000	-1.431	-0.054
H4	0.564	2.025	0.424
H5	-0.564	-2.025	0.424

	Be1	O2	O3	H4	H5
Be1		1.4316	1.4316	2.1436	2.1436
O2	1.4316		2.8610	0.9482	3.5334
O3	1.4316	2.8610		3.5334	0.9482
H4	2.1436	0.9482	3.5334		4.2036
H5	2.1436	3.5334	0.9482	4.2036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.253		Be1	O3	H5	129.253
O2	Be1	O3	173.044

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.332		Be1	O3	H5	127.332
O2	Be1	O3	175.504

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

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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