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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	-165.731346
Energy at 298.15K
HF Energy	-165.731346
Nuclear repulsion energy	49.239368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3949	3949	55.31
2	A₁	758	758	2.65
3	A₁	488	488	193.07
4	A₁	282	282	2.52
5	A₂	187i	187i	0.00
6	B₁	326	326	41.86
7	B₂	3946	3946	240.24
8	B₂	1561	1561	414.10
9	B₂	392	392	250.44

Atom	y (Å)	z (Å)
Be1	0.000	-0.013
O2	1.409	0.072
O3	-1.409	0.072
H4	2.140	-0.548
H5	-2.140	-0.548

	Be1	O2	O3	H4	H5
Be1		1.4114	1.4114	2.2059	2.2059
O2	1.4114		2.8178	0.9586	3.6026
O3	1.4114	2.8178		3.6026	0.9586
H4	2.2059	0.9586	3.6026		4.2799
H5	2.2059	3.6026	0.9586	4.2799

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

using model chemistry: SVWN/6-311+G(3df,2p)

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	-165.731850
Energy at 298.15K	-165.733133
HF Energy	-165.731850
Nuclear repulsion energy	49.200880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3932	3932	27.41
2	A	754	754	0.82
3	A	482	482	96.34
4	A	297	297	20.38
5	A	187	187	132.60
6	B	3930	3930	246.56
7	B	1558	1558	403.45
8	B	475	475	329.07
9	B	292	292	56.85

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.007
O2	0.000	1.412	-0.051
O3	0.000	-1.412	-0.051
H4	0.510	2.092	0.394
H5	-0.510	-2.092	0.394

	Be1	O2	O3	H4	H5
Be1		1.4135	1.4135	2.1882	2.1882
O2	1.4135		2.8247	0.9597	3.5696
O3	1.4135	2.8247		3.5696	0.9597
H4	2.1882	0.9597	3.5696		4.3074
H5	2.1882	3.5696	0.9597	4.3074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.253		Be1	O3	H5	136.253
O2	Be1	O3	173.118

	x	y	z	Total
	0.000	0.000	-2.192	2.192
CHELPG
AIM
ESP

<r²>	51.220
(<r²>)^1/2	7.157

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.548		Be1	O3	H5	133.548
O2	Be1	O3	175.271

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

using model chemistry: SVWN/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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