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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	-166.070351
Energy at 298.15K
HF Energy	-165.649469
Nuclear repulsion energy	48.842318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4065	3798	54.49
2	A₁	745	697	9.78
3	A₁	574	536	177.87
4	A₁	282	264	4.25
5	A₂	238i	223i	0.00
6	B₁	344	321	73.12
7	B₂	4063	3796	159.26
8	B₂	1555	1453	345.75
9	B₂	431	402	336.58

Atom	y (Å)	z (Å)
Be1	0.000	0.018
O2	1.431	0.077
O3	-1.431	0.077
H4	2.041	-0.656
H5	-2.041	-0.656

	Be1	O2	O3	H4	H5
Be1		1.4322	1.4322	2.1493	2.1493
O2	1.4322		2.8618	0.9540	3.5484
O3	1.4322	2.8618		3.5484	0.9540
H4	2.1493	0.9540	3.5484		4.0817
H5	2.1493	3.5484	0.9540	4.0817

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

using model chemistry: MP2=FULL/6-31G**

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	-166.071397
Energy at 298.15K	-166.072880
HF Energy	-165.650115
Nuclear repulsion energy	48.810720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4043	3777	29.53
2	A	739	691	3.71
3	A	574	536	97.84
4	A	300	280	48.60
5	A	245	229	113.86
6	B	4041	3776	164.74
7	B	1551	1449	336.82
8	B	563	526	368.11
9	B	295	276	100.87

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.027
O2	0.000	1.434	-0.055
O3	0.000	-1.434	-0.055
H4	0.558	1.984	0.493
H5	-0.558	-1.984	0.493

	Be1	O2	O3	H4	H5
Be1		1.4345	1.4345	2.1252	2.1252
O2	1.4345		2.8685	0.9556	3.5061
O3	1.4345	2.8685		3.5061	0.9556
H4	2.1252	0.9556	3.5061		4.1211
H5	2.1252	3.5061	0.9556	4.1211

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.366		Be1	O3	H5	127.366
O2	Be1	O3	175.250

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.310		Be1	O3	H5	124.310
O2	Be1	O3	177.794

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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