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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	-165.531834
Energy at 298.15K
HF Energy	-165.531834
Nuclear repulsion energy	48.942956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3874	3706	28.94
2	A₁	819	784	14.88
3	A₁	428	409	262.25
4	A₁	247	236	26.83
5	A₂	114i	109i	0.00
6	B₁	313	299	126.93
7	B₂	3872	3704	189.91
8	B₂	1718	1643	281.56
9	B₂	264	252	315.87

Atom	y (Å)	z (Å)
Be1	0.000	0.050
O2	1.416	0.052
O3	-1.416	0.052
H4	2.196	-0.516
H5	-2.196	-0.516

	Be1	O2	O3	H4	H5
Be1		1.4164	1.4164	2.2682	2.2682
O2	1.4164		2.8328	0.9649	3.6572
O3	1.4164	2.8328		3.6572	0.9649
H4	2.2682	0.9649	3.6572		4.3927
H5	2.2682	3.6572	0.9649	4.3927

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

using model chemistry: B1B95/3-21G

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	-165.531899
Energy at 298.15K	-165.532895
HF Energy	-165.531899
Nuclear repulsion energy	48.899230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3692	24.64
2	A	815	780	12.84
3	A	428	409	247.38
4	A	242	232	24.98
5	A	159	152	36.33
6	B	3858	3691	178.68
7	B	1712	1638	277.37
8	B	356	341	317.79
9	B	266	254	183.03

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.054
O2	0.000	1.418	-0.048
O3	0.000	-1.418	-0.048
H4	0.270	2.174	0.490
H5	-0.270	-2.174	0.490

	Be1	O2	O3	H4	H5
Be1		1.4185	1.4185	2.2573	2.2573
O2	1.4185		2.8369	0.9660	3.6428
O3	1.4185	2.8369		3.6428	0.9660
H4	2.2573	0.9660	3.6428		4.3820
H5	2.2573	3.6428	0.9660	4.3820

	hartrees
Energy at 0K	-165.530604
Energy at 298.15K
HF Energy	-165.530604
Nuclear repulsion energy	49.294431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3975	3803	0.00
2	Σ_g	841	805	0.00
3	Σ_u	3972	3800	374.41
4	Σ_u	1774	1697	352.19
5	Π_g	169i	161i	0.00
5	Π_g	169i	161i	0.00
6	Π_u	307	294	47.29
6	Π_u	307	294	47.29
7	Π_u	238i	228i	489.87
7	Π_u	238i	228i	489.87

	Be1	O2	O3	H4	H5
Be1		1.4000	1.4000	2.3572	2.3572
O2	1.4000		2.7999	0.9572	3.7571
O3	1.4000	2.7999		3.7571	0.9572
H4	2.3572	0.9572	3.7571		4.7144
H5	2.3572	3.7571	0.9572	4.7144

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	143.863		Be1	O3	H5	143.863
O2	Be1	O3	179.857

Number	Element	Mulliken
1	Be	0.575
2	O	-0.672
3	O	-0.672
4	H	0.385
5	H	0.385

	x	y	z	Total
	0.000	0.000	-2.301	2.301
CHELPG
AIM
ESP

<r²>	51.058
(<r²>)^1/2	7.145

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

using model chemistry: B1B95/3-21G

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)