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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	-166.524474
Energy at 298.15K
HF Energy	-166.524474
Nuclear repulsion energy	49.029476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3962	3824	48.46
2	A₁	751	725	11.97
3	A₁	607	586	126.26
4	A₁	304	294	9.89
5	A₂	211i	204i	0.00
6	B₁	345	333	54.26
7	B₂	3960	3821	129.27
8	B₂	1552	1497	300.41
9	B₂	499	481	290.39

Atom	y (Å)	z (Å)
Be1	0.000	0.008
O2	1.423	0.079
O3	-1.423	0.079
H4	2.043	-0.647
H5	-2.043	-0.647

	Be1	O2	O3	H4	H5
Be1		1.4247	1.4247	2.1460	2.1460
O2	1.4247		2.8459	0.9551	3.5416
O3	1.4247	2.8459		3.5416	0.9551
H4	2.1460	0.9551	3.5416		4.0869
H5	2.1460	3.5416	0.9551	4.0869

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-166.525383
Energy at 298.15K	-166.526884
HF Energy	-166.525383
Nuclear repulsion energy	49.003894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3800	25.74
2	A	745	719	4.14
3	A	596	575	68.88
4	A	312	301	33.37
5	A	208	201	101.74
6	B	3936	3799	137.46
7	B	1550	1496	292.98
8	B	588	567	321.19
9	B	309	298	71.62

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.015
O2	0.000	1.426	-0.056
O3	0.000	-1.426	-0.056
H4	0.555	1.994	0.477
H5	-0.555	-1.994	0.477

	Be1	O2	O3	H4	H5
Be1		1.4264	1.4264	2.1279	2.1279
O2	1.4264		2.8517	0.9564	3.5057
O3	1.4264	2.8517		3.5057	0.9564
H4	2.1279	0.9564	3.5057		4.1405
H5	2.1279	3.5057	0.9564	4.1405

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.667		Be1	O3	H5	127.667
O2	Be1	O3	174.305

Number	Element	Mulliken
1	Be	-0.119
2	O	-0.255
3	O	-0.255
4	H	0.315
5	H	0.315

	x	y	z	Total
	0.000	0.000	-2.342	2.342
CHELPG
AIM
ESP

<r²>	51.028
(<r²>)^1/2	7.143

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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