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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	-165.721172
Energy at 298.15K
HF Energy	-165.721172
Nuclear repulsion energy	49.444131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4288	3903	78.29
2	A₁	781	711	9.99
3	A₁	593	539	216.96
4	A₁	313	285	14.09
5	A₂	187i	170i	0.00
6	B₁	368	335	119.09
7	B₂	4285	3900	194.01
8	B₂	1600	1457	438.64
9	B₂	479	436	292.85

Atom	y (Å)	z (Å)
Be1	0.000	0.022
O2	1.414	0.069
O3	-1.414	0.069
H4	2.071	-0.595
H5	-2.071	-0.595

	Be1	O2	O3	H4	H5
Be1		1.4153	1.4153	2.1608	2.1608
O2	1.4153		2.8289	0.9336	3.5480
O3	1.4153	2.8289		3.5480	0.9336
H4	2.1608	0.9336	3.5480		4.1418
H5	2.1608	3.5480	0.9336	4.1418

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

using model chemistry: HF/cc-pVTZ

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	-165.721703
Energy at 298.15K	-165.723217
HF Energy	-165.721703
Nuclear repulsion energy	49.433344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4278	3894	39.30
2	A	777	707	3.51
3	A	577	525	126.23
4	A	332	302	53.88
5	A	190	173	139.53
6	B	4276	3891	223.59
7	B	1601	1457	434.00
8	B	568	517	385.27
9	B	323	294	98.96

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.022
O2	0.000	1.416	-0.048
O3	0.000	-1.416	-0.048
H4	0.510	2.038	0.427
H5	-0.510	-2.038	0.427

	Be1	O2	O3	H4	H5
Be1		1.4163	1.4163	2.1487	2.1487
O2	1.4163		2.8321	0.9342	3.5240
O3	1.4163	2.8321		3.5240	0.9342
H4	2.1487	0.9342	3.5240		4.2025
H5	2.1487	3.5240	0.9342	4.2025

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.768		Be1	O3	H5	132.768
O2	Be1	O3	176.187

Number	Element	Mulliken
1	Be	0.412
2	O	-0.428
3	O	-0.428
4	H	0.222
5	H	0.222

	x	y	z	Total
	0.000	0.000	-2.408	2.408
CHELPG
AIM
ESP

<r²>	50.893
(<r²>)^1/2	7.134

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

using model chemistry: HF/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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