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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	-166.471503
Energy at 298.15K
HF Energy	-166.471503
Nuclear repulsion energy	49.225740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4065	3872	67.42
2	A₁	767	730	6.94
3	A₁	602	573	152.82
4	A₁	316	301	11.81
5	A₂	81i	77i	0.00
6	B₁	354	338	59.30
7	B₂	4062	3869	174.76
8	B₂	1586	1511	347.15
9	B₂	499	475	288.17

Atom	y (Å)	z (Å)
Be1	0.000	0.007
O2	1.416	0.077
O3	-1.416	0.077
H4	2.054	-0.629
H5	-2.054	-0.629

	Be1	O2	O3	H4	H5
Be1		1.4182	1.4182	2.1500	2.1500
O2	1.4182		2.8330	0.9512	3.5412
O3	1.4182	2.8330		3.5412	0.9512
H4	2.1500	0.9512	3.5412		4.1072
H5	2.1500	3.5412	0.9512	4.1072

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

using model chemistry: M06-2X/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	-166.472473
Energy at 298.15K	-166.474012
HF Energy	-166.472473
Nuclear repulsion energy	49.206897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4036	3844	31.28
2	A	762	726	1.70
3	A	575	548	88.58
4	A	322	306	22.24
5	A	237	226	131.26
6	B	4034	3842	194.43
7	B	1585	1510	339.85
8	B	572	545	333.39
9	B	310	295	74.21

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.010
O2	0.000	1.419	-0.053
O3	0.000	-1.419	-0.053
H4	0.566	2.006	0.440
H5	-0.566	-2.006	0.440

	Be1	O2	O3	H4	H5
Be1		1.4197	1.4197	2.1319	2.1319
O2	1.4197		2.8381	0.9523	3.5058
O3	1.4197	2.8381		3.5058	0.9523
H4	2.1319	0.9523	3.5058		4.1677
H5	2.1319	3.5058	0.9523	4.1677

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.240		Be1	O3	H5	129.240
O2	Be1	O3	174.375

Number	Element	Mulliken
1	Be	-0.043
2	O	-0.305
3	O	-0.305
4	H	0.327
5	H	0.327

	x	y	z	Total
	0.000	0.000	-2.415	2.415
CHELPG
AIM
ESP

<r²>	50.693
(<r²>)^1/2	7.120

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

using model chemistry: M06-2X/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)