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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	-166.518302
Energy at 298.15K
HF Energy	-166.518302
Nuclear repulsion energy	49.110980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4059	3883	68.47
2	A₁	755	722	8.80
3	A₁	579	554	159.97
4	A₁	319	305	8.00
5	A₂	200i	191i	0.00
6	B₁	380	363	97.95
7	B₂	4056	3880	152.10
8	B₂	1552	1485	355.84
9	B₂	452	432	302.21

Atom	y (Å)	z (Å)
Be1	0.000	0.035
O2	1.422	0.071
O3	-1.422	0.071
H4	2.051	-0.641
H5	-2.051	-0.641

	Be1	O2	O3	H4	H5
Be1		1.4224	1.4224	2.1592	2.1592
O2	1.4224		2.8440	0.9497	3.5449
O3	1.4224	2.8440		3.5449	0.9497
H4	2.1592	0.9497	3.5449		4.1015
H5	2.1592	3.5449	0.9497	4.1015

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

using model chemistry: mPW1PW91/6-311G**

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	-166.518887
Energy at 298.15K	-166.520430
HF Energy	-166.518887
Nuclear repulsion energy	49.089669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4041	3866	42.74
2	A	750	717	4.04
3	A	572	547	108.68
4	A	330	315	30.85
5	A	230	221	101.86
6	B	4039	3864	163.07
7	B	1550	1482	349.94
8	B	546	522	328.81
9	B	329	315	103.83

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.036
O2	0.000	1.424	-0.055
O3	0.000	-1.424	-0.055
H4	0.484	2.013	0.513
H5	-0.484	-2.013	0.513

	Be1	O2	O3	H4	H5
Be1		1.4241	1.4241	2.1420	2.1420
O2	1.4241		2.8480	0.9508	3.5170
O3	1.4241	2.8480		3.5170	0.9508
H4	2.1420	0.9508	3.5170		4.1406
H5	2.1420	3.5170	0.9508	4.1406

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.004		Be1	O3	H5	130.004
O2	Be1	O3	177.093

Number	Element	Mulliken
1	Be	0.396
2	O	-0.473
3	O	-0.473
4	H	0.275
5	H	0.275

	x	y	z	Total
	0.000	0.000	-2.498	2.498
CHELPG
AIM
ESP

<r²>	51.191
(<r²>)^1/2	7.155

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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