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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	-165.874616
Energy at 298.15K
HF Energy	-165.601993
Nuclear repulsion energy	49.056636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4064	3900	9.93
2	A₁	780	749	5.37
3	A₁	393	377	153.17
4	A₁	235	225	434.47
5	A₂	101i	97i	0.00
6	B₁	381	366	58.30
7	B₂	4063	3899	300.21
8	B₂	1658	1591	439.69
9	B₂	170	163	95.17

Atom	y (Å)	z (Å)
Be1	0.000	-0.008
O2	1.412	0.031
O3	-1.412	0.031
H4	2.327	-0.230
H5	-2.327	-0.230

	Be1	O2	O3	H4	H5
Be1		1.4124	1.4124	2.3375	2.3375
O2	1.4124		2.8238	0.9512	3.7478
O3	1.4124	2.8238		3.7478	0.9512
H4	2.3375	0.9512	3.7478		4.6538
H5	2.3375	3.7478	0.9512	4.6538

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

using model chemistry: CCD/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	-165.874647
Energy at 298.15K	-165.875450
HF Energy	-165.601840
Nuclear repulsion energy	49.019194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4058	3893	5.37
2	A	778	747	2.76
3	A	385	370	107.81
4	A	231	221	216.22
5	A	110	106	289.90
6	B	4057	3893	295.98
7	B	1655	1588	436.30
8	B	383	368	103.94
9	B	219	210	375.17

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.005
O2	0.000	1.414	-0.023
O3	0.000	-1.414	-0.023
H4	0.239	2.314	0.171
H5	-0.239	-2.314	0.171

	Be1	O2	O3	H4	H5
Be1		1.4140	1.4140	2.3324	2.3324
O2	1.4140		2.8274	0.9517	3.7406
O3	1.4140	2.8274		3.7406	0.9517
H4	2.3324	0.9517	3.7406		4.6530
H5	2.3324	3.7406	0.9517	4.6530

	hartrees
Energy at 0K	-165.874474
Energy at 298.15K
HF Energy	-165.602766
Nuclear repulsion energy	49.177116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4088	3923	0.00
2	Σ_g	786	754	0.00
3	Σ_u	4087	3921	348.11
4	Σ_u	1670	1602	467.03
5	Π_g	171i	165i	0.00
5	Π_g	171i	165i	0.00
6	Π_u	383	367	43.82
6	Π_u	383	367	43.82
7	Π_u	187i	179i	616.18
7	Π_u	187i	179i	616.18

	Be1	O2	O3	H4	H5
Be1		1.4072	1.4072	2.3566	2.3566
O2	1.4072		2.8144	0.9494	3.7638
O3	1.4072	2.8144		3.7638	0.9494
H4	2.3566	0.9494	3.7638		4.7132
H5	2.3566	3.7638	0.9494	4.7132

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	162.585		Be1	O3	H5	162.585
O2	Be1	O3	176.905

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	160.380		Be1	O3	H5	160.380
O2	Be1	O3	177.734

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: CCD/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)