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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	-166.566226
Energy at 298.15K
HF Energy	-166.566226
Nuclear repulsion energy	48.704145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3882	3861	39.13
2	A₁	732	728	4.56
3	A₁	545	542	165.69
4	A₁	297	295	7.75
5	A₂	191i	190i	0.00
6	B₁	333	332	37.84
7	B₂	3880	3859	167.04
8	B₂	1495	1487	399.37
9	B₂	456	453	257.23

Atom	y (Å)	z (Å)
Be1	0.000	-0.021
O2	1.429	0.078
O3	-1.429	0.078
H4	2.130	-0.579
H5	-2.130	-0.579

	Be1	O2	O3	H4	H5
Be1		1.4321	1.4321	2.2014	2.2014
O2	1.4321		2.8573	0.9604	3.6184
O3	1.4321	2.8573		3.6184	0.9604
H4	2.2014	0.9604	3.6184		4.2593
H5	2.2014	3.6184	0.9604	4.2593

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-166.566854
Energy at 298.15K	-166.568258
HF Energy	-166.566854
Nuclear repulsion energy	48.665777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3843	19.74
2	A	728	724	1.64
3	A	543	540	83.36
4	A	307	306	21.98
5	A	197	196	121.99
6	B	3863	3842	168.38
7	B	1493	1485	389.34
8	B	535	532	318.00
9	B	305	303	54.98

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.012
O2	0.000	1.432	-0.056
O3	0.000	-1.432	-0.056
H4	0.527	2.080	0.421
H5	-0.527	-2.080	0.421

	Be1	O2	O3	H4	H5
Be1		1.4341	1.4341	2.1848	2.1848
O2	1.4341		2.8650	0.9616	3.5840
O3	1.4341	2.8650		3.5840	0.9616
H4	2.1848	0.9616	3.5840		4.2921
H5	2.1848	3.5840	0.9616	4.2921

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.902		Be1	O3	H5	132.902
O2	Be1	O3	172.056

Number	Element	Mulliken
1	Be	-0.250
2	O	-0.092
3	O	-0.092
4	H	0.217
5	H	0.217

	x	y	z	Total
	0.000	0.000	-2.275	2.275
CHELPG
AIM
ESP

<r²>	52.425
(<r²>)^1/2	7.241

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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