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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	-165.667160
Energy at 298.15K
HF Energy	-165.667160
Nuclear repulsion energy	49.589559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4310	3902	82.75
2	A₁	788	714	12.57
3	A₁	603	546	200.76
4	A₁	306	277	12.73
5	A₂	205i	186i	0.00
6	B₁	364	330	113.77
7	B₂	4307	3900	184.66
8	B₂	1617	1464	404.31
9	B₂	489	443	306.67

Atom	y (Å)	z (Å)
Be1	0.000	0.025
O2	1.410	0.070
O3	-1.410	0.070
H4	2.052	-0.608
H5	-2.052	-0.608

	Be1	O2	O3	H4	H5
Be1		1.4107	1.4107	2.1471	2.1471
O2	1.4107		2.8200	0.9333	3.5273
O3	1.4107	2.8200		3.5273	0.9333
H4	2.1471	0.9333	3.5273		4.1032
H5	2.1471	3.5273	0.9333	4.1032

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

using model chemistry: HF/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	-165.667902
Energy at 298.15K	-165.669426
HF Energy	-165.667902
Nuclear repulsion energy	49.574485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4298	3892	38.55
2	A	783	709	3.88
3	A	592	536	106.60
4	A	330	299	63.55
5	A	192	174	142.58
6	B	4296	3890	218.59
7	B	1617	1464	399.47
8	B	588	532	392.86
9	B	319	289	93.35

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.022
O2	0.000	1.412	-0.047
O3	0.000	-1.412	-0.047
H4	0.535	2.018	0.421
H5	-0.535	-2.018	0.421

	Be1	O2	O3	H4	H5
Be1		1.4119	1.4119	2.1342	2.1342
O2	1.4119		2.8234	0.9341	3.5026
O3	1.4119	2.8234		3.5026	0.9341
H4	2.1342	0.9341	3.5026		4.1754
H5	2.1342	3.5026	0.9341	4.1754

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.617		Be1	O3	H5	131.617
O2	Be1	O3	176.384

Number	Element	Mulliken
1	Be	0.168
2	O	-0.422
3	O	-0.422
4	H	0.338
5	H	0.338

	x	y	z	Total
	0.000	0.000	-2.438	2.438
CHELPG
AIM
ESP

<r²>	50.342
(<r²>)^1/2	7.095

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

using model chemistry: HF/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)