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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	-166.413398
Energy at 298.15K
HF Energy	-166.413398
Nuclear repulsion energy	49.083778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4032	3875	55.96
2	A₁	754	724	7.18
3	A₁	582	559	160.14
4	A₁	307	295	11.48
5	A₂	189i	182i	0.00
6	B₁	345	331	67.18
7	B₂	4030	3873	162.34
8	B₂	1551	1491	365.01
9	B₂	477	458	278.29

Atom	y (Å)	z (Å)
Be1	0.000	0.008
O2	1.422	0.075
O3	-1.422	0.075
H4	2.072	-0.617
H5	-2.072	-0.617

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.1640	2.1640
O2	1.4231		2.8431	0.9500	3.5614
O3	1.4231	2.8431		3.5614	0.9500
H4	2.1640	0.9500	3.5614		4.1437
H5	2.1640	3.5614	0.9500	4.1437

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

using model chemistry: HSEh1PBE/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	-166.413994
Energy at 298.15K	-166.415487
HF Energy	-166.413994
Nuclear repulsion energy	49.060738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4016	3860	32.91
2	A	749	720	3.11
3	A	577	555	99.14
4	A	313	301	28.36
5	A	211	203	101.81
6	B	4014	3858	170.84
7	B	1549	1489	356.81
8	B	558	537	325.67
9	B	313	301	75.75

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.014
O2	0.000	1.424	-0.057
O3	0.000	-1.424	-0.057
H4	0.500	2.029	0.481
H5	-0.500	-2.029	0.481

	Be1	O2	O3	H4	H5
Be1		1.4248	1.4248	2.1472	2.1472
O2	1.4248		2.8483	0.9510	3.5300
O3	1.4248	2.8483		3.5300	0.9510
H4	2.1472	0.9510	3.5300		4.1790
H5	2.1472	3.5300	0.9510	4.1790

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.475		Be1	O3	H5	130.475
O2	Be1	O3	174.551

Number	Element	Mulliken
1	Be	0.242
2	O	-0.322
3	O	-0.322
4	H	0.201
5	H	0.201

	x	y	z	Total
	0.000	0.000	-2.345	2.345
CHELPG
AIM
ESP

<r²>	51.354
(<r²>)^1/2	7.166

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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