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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	-166.435751
Energy at 298.15K
HF Energy	-166.435751
Nuclear repulsion energy	48.256672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3863	3830	55.39
2	A₁	718	712	17.28
3	A₁	618	613	104.00
4	A₁	286	283	11.98
5	A₂	204i	202i	0.00
6	B₁	328	325	51.43
7	B₂	3860	3828	114.30
8	B₂	1495	1482	270.89
9	B₂	506	502	267.81

Atom	y (Å)	z (Å)
Be1	0.000	0.013
O2	1.450	0.082
O3	-1.450	0.082
H4	2.042	-0.678
H5	-2.042	-0.678

	Be1	O2	O3	H4	H5
Be1		1.4519	1.4519	2.1561	2.1561
O2	1.4519		2.9004	0.9631	3.5743
O3	1.4519	2.9004		3.5743	0.9631
H4	2.1561	0.9631	3.5743		4.0849
H5	2.1561	3.5743	0.9631	4.0849

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

using model chemistry: B97D3/cc-pVDZ

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	-166.436380
Energy at 298.15K	-166.437883
HF Energy	-166.436380
Nuclear repulsion energy	48.225630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3809	37.77
2	A	712	706	9.81
3	A	617	612	66.44
4	A	292	289	11.54
5	A	238	236	89.09
6	B	3841	3808	118.78
7	B	1491	1478	265.12
8	B	591	586	282.81
9	B	292	290	73.85

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.031
O2	0.000	1.454	-0.063
O3	0.000	-1.454	-0.063
H4	0.502	1.990	0.562
H5	-0.502	-1.990	0.562

	Be1	O2	O3	H4	H5
Be1		1.4540	1.4540	2.1366	2.1366
O2	1.4540		2.9072	0.9645	3.5360
O3	1.4540	2.9072		3.5360	0.9645
H4	2.1366	0.9645	3.5360		4.1056
H5	2.1366	3.5360	0.9645	4.1056

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.230		Be1	O3	H5	125.230
O2	Be1	O3	174.568

Number	Element	Mulliken
1	Be	0.074
2	O	-0.189
3	O	-0.189
4	H	0.152
5	H	0.152

	x	y	z	Total
	0.000	0.000	-2.429	2.429
CHELPG
AIM
ESP

<r²>	52.658
(<r²>)^1/2	7.257

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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