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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	-166.334894
Energy at 298.15K
HF Energy	-166.334894
Nuclear repulsion energy	48.552087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3930	3885	48.97
2	A₁	722	713	3.27
3	A₁	511	505	226.16
4	A₁	281	278	0.12
5	A₂	201i	199i	0.00
6	B₁	368	364	64.02
7	B₂	3928	3883	183.89
8	B₂	1498	1481	422.25
9	B₂	367	363	260.50

Atom	y (Å)	z (Å)
Be1	0.000	-0.005
O2	1.434	0.073
O3	-1.434	0.073
H4	2.144	-0.576
H5	-2.144	-0.576

	Be1	O2	O3	H4	H5
Be1		1.4362	1.4362	2.2185	2.2185
O2	1.4362		2.8681	0.9619	3.6363
O3	1.4362	2.8681		3.6363	0.9619
H4	2.2185	0.9619	3.6363		4.2878
H5	2.2185	3.6363	0.9619	4.2878

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-166.335602
Energy at 298.15K	-166.336938
HF Energy	-166.335602
Nuclear repulsion energy	48.510754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3865	23.56
2	A	716	708	0.92
3	A	502	496	121.61
4	A	313	309	17.74
5	A	192	190	166.62
6	B	3908	3863	186.80
7	B	1493	1476	410.00
8	B	506	500	327.64
9	B	303	299	99.71

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.003
O2	0.000	1.438	-0.050
O3	0.000	-1.438	-0.050
H4	0.542	2.089	0.408
H5	-0.542	-2.089	0.408

	Be1	O2	O3	H4	H5
Be1		1.4386	1.4386	2.1971	2.1971
O2	1.4386		2.8757	0.9633	3.5976
O3	1.4386	2.8757		3.5976	0.9633
H4	2.1971	0.9633	3.5976		4.3166
H5	2.1971	3.5976	0.9633	4.3166

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.419		Be1	O3	H5	134.419
O2	Be1	O3	173.717

Number	Element	Mulliken
1	Be	0.975
2	O	-0.852
3	O	-0.852
4	H	0.365
5	H	0.365

	x	y	z	Total
	0.000	0.000	-2.508	2.508
CHELPG
AIM
ESP

<r²>	52.674
(<r²>)^1/2	7.258

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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