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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	-166.330422
Energy at 298.15K
HF Energy	-166.330422
Nuclear repulsion energy	48.701922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3996	3842	78.79
2	A₁	740	712	13.30
3	A₁	617	593	127.64
4	A₁	287	276	13.57
5	A₂	200i	192i	0.00
6	B₁	336	323	72.65
7	B₂	3993	3839	142.03
8	B₂	1545	1485	305.12
9	B₂	498	479	283.18

Atom	y (Å)	z (Å)
Be1	0.000	0.024
O2	1.436	0.078
O3	-1.436	0.078
H4	2.032	-0.670
H5	-2.032	-0.670

	Be1	O2	O3	H4	H5
Be1		1.4369	1.4369	2.1474	2.1474
O2	1.4369		2.8717	0.9567	3.5479
O3	1.4369	2.8717		3.5479	0.9567
H4	2.1474	0.9567	3.5479		4.0645
H5	2.1474	3.5479	0.9567	4.0645

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-166.331038
Energy at 298.15K	-166.332545
HF Energy	-166.331038
Nuclear repulsion energy	48.676820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3976	3823	51.81
2	A	735	707	7.12
3	A	613	590	83.20
4	A	292	281	21.47
5	A	235	225	95.63
6	B	3974	3821	155.06
7	B	1541	1482	299.05
8	B	585	563	308.61
9	B	294	283	87.91

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.037
O2	0.000	1.439	-0.059
O3	0.000	-1.439	-0.059
H4	0.501	1.984	0.549
H5	-0.501	-1.984	0.549

	Be1	O2	O3	H4	H5
Be1		1.4388	1.4388	2.1284	2.1284
O2	1.4388		2.8773	0.9580	3.5120
O3	1.4388	2.8773		3.5120	0.9580
H4	2.1284	0.9580	3.5120		4.0921
H5	2.1284	3.5120	0.9580	4.0921

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.403		Be1	O3	H5	126.403
O2	Be1	O3	175.672

Number	Element	Mulliken
1	Be	0.088
2	O	-0.202
3	O	-0.202
4	H	0.158
5	H	0.158

	x	y	z	Total
	0.000	0.000	-2.489	2.489
CHELPG
AIM
ESP

<r²>	51.790
(<r²>)^1/2	7.197

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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