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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	-166.055648
Energy at 298.15K
HF Energy	-165.634024
Nuclear repulsion energy	48.794758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3939	3741	46.94
2	A₁	748	711	10.17
3	A₁	568	539	198.31
4	A₁	282	267	3.23
5	A₂	247i	234i	0.00
6	B₁	347	330	76.06
7	B₂	3937	3739	134.01
8	B₂	1559	1481	360.44
9	B₂	418	397	356.23

Atom	y (Å)	z (Å)
Be1	0.000	0.016
O2	1.429	0.077
O3	-1.429	0.077
H4	2.054	-0.653
H5	-2.054	-0.653

	Be1	O2	O3	H4	H5
Be1		1.4307	1.4307	2.1606	2.1606
O2	1.4307		2.8589	0.9610	3.5595
O3	1.4307	2.8589		3.5595	0.9610
H4	2.1606	0.9610	3.5595		4.1088
H5	2.1606	3.5595	0.9610	4.1088

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

using model chemistry: CCSD=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	-166.056829
Energy at 298.15K	-166.058312
HF Energy	-165.634785
Nuclear repulsion energy	48.756405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3913	3716	23.88
2	A	741	704	3.19
3	A	573	544	105.94
4	A	303	288	54.61
5	A	246	234	124.66
6	B	3911	3715	136.74
7	B	1554	1476	350.87
8	B	567	539	396.01
9	B	296	281	104.05

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.023
O2	0.000	1.433	-0.054
O3	0.000	-1.433	-0.054
H4	0.570	1.994	0.481
H5	-0.570	-1.994	0.481

	Be1	O2	O3	H4	H5
Be1		1.4334	1.4334	2.1347	2.1347
O2	1.4334		2.8661	0.9628	3.5157
O3	1.4334	2.8661		3.5157	0.9628
H4	2.1347	0.9628	3.5157		4.1485
H5	2.1347	3.5157	0.9628	4.1485

	hartrees
Energy at 0K	-166.051129
Energy at 298.15K
HF Energy	-165.630079
Nuclear repulsion energy	49.518592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4142	3934	0.00
2	Σ_g	805	764	0.00
3	Σ_u	4137	3930	440.78
4	Σ_u	1678	1594	537.91
5	Π_g	307i	291i	0.00
5	Π_g	307i	291i	0.00
6	Π_u	359	341	18.09
6	Π_u	359	341	18.09
7	Π_u	308i	292i	393.99
7	Π_u	308i	292i	393.99

	Be1	O2	O3	H4	H5
Be1		1.3955	1.3955	2.3436	2.3436
O2	1.3955		2.7909	0.9481	3.7390
O3	1.3955	2.7909		3.7390	0.9481
H4	2.3436	0.9481	3.7390		4.6871
H5	2.3436	3.7390	0.9481	4.6871

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.119		Be1	O3	H5	128.119
O2	Be1	O3	175.105

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.798		Be1	O3	H5	124.798
O2	Be1	O3	177.467

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: CCSD=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)