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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	-165.663966
Energy at 298.15K
HF Energy	-165.663966
Nuclear repulsion energy	49.311418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4344	3928	85.61
2	A₁	773	699	8.25
3	A₁	551	499	344.67
4	A₁	308	279	1.26
5	A₂	184i	166i	0.00
6	B₁	430	389	159.26
7	B₂	4341	3926	254.42
8	B₂	1586	1434	530.42
9	B₂	381	345	287.41

Atom	y (Å)	z (Å)
Be1	0.000	0.023
O2	1.417	0.062
O3	-1.417	0.062
H4	2.130	-0.542
H5	-2.130	-0.542

	Be1	O2	O3	H4	H5
Be1		1.4171	1.4171	2.2038	2.2038
O2	1.4171		2.8331	0.9346	3.5976
O3	1.4171	2.8331		3.5976	0.9346
H4	2.2038	0.9346	3.5976		4.2602
H5	2.2038	3.5976	0.9346	4.2602

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

using model chemistry: HF/6-31+G**

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	-165.664579
Energy at 298.15K	-165.665989
HF Energy	-165.664579
Nuclear repulsion energy	49.285515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4332	3917	27.93
2	A	768	695	1.44
3	A	519	470	187.62
4	A	368	332	35.88
5	A	146	132	248.45
6	B	4329	3914	297.09
7	B	1584	1432	522.54
8	B	541	489	454.86
9	B	323	292	133.93

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.017
O2	0.000	1.419	-0.035
O3	0.000	-1.419	-0.035
H4	0.544	2.095	0.314
H5	-0.544	-2.095	0.314

	Be1	O2	O3	H4	H5
Be1		1.4187	1.4187	2.1895	2.1895
O2	1.4187		2.8372	0.9354	3.5725
O3	1.4187	2.8372		3.5725	0.9354
H4	2.1895	0.9354	3.5725		4.3288
H5	2.1895	3.5725	0.9354	4.3288

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	138.217		Be1	O3	H5	138.217
O2	Be1	O3	176.896

Number	Element	Mulliken
1	Be	1.188
2	O	-0.977
3	O	-0.977
4	H	0.383
5	H	0.383

	x	y	z	Total
	0.000	0.000	-2.480	2.480
CHELPG
AIM
ESP

<r²>	51.366
(<r²>)^1/2	7.167

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

using model chemistry: HF/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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