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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	-166.539506
Energy at 298.15K
HF Energy	-166.539506
Nuclear repulsion energy	49.155766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4072	4072	54.51
2	A₁	753	753	6.09
3	A₁	560	560	183.80
4	A₁	296	296	10.70
5	A₂	179i	179i	0.00
6	B₁	340	340	63.72
7	B₂	4070	4070	185.78
8	B₂	1544	1544	422.78
9	B₂	466	466	266.46

Atom	y (Å)	z (Å)
Be1	0.000	-0.003
O2	1.418	0.074
O3	-1.418	0.074
H4	2.099	-0.586
H5	-2.099	-0.586

	Be1	O2	O3	H4	H5
Be1		1.4202	1.4202	2.1781	2.1781
O2	1.4202		2.8362	0.9479	3.5781
O3	1.4202	2.8362		3.5781	0.9479
H4	2.1781	0.9479	3.5781		4.1972
H5	2.1781	3.5781	0.9479	4.1972

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-166.540083
Energy at 298.15K	-166.541495
HF Energy	-166.540083
Nuclear repulsion energy	49.137888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4059	4059	25.85
2	A	750	750	1.82
3	A	549	549	92.77
4	A	311	311	37.70
5	A	186	186	130.98
6	B	4057	4057	200.87
7	B	1544	1544	415.93
8	B	543	543	342.13
9	B	305	305	67.00

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.000
O2	0.000	1.421	-0.051
O3	0.000	-1.421	-0.051
H4	0.531	2.057	0.410
H5	-0.531	-2.057	0.410

	Be1	O2	O3	H4	H5
Be1		1.4214	1.4214	2.1639	2.1639
O2	1.4214		2.8410	0.9488	3.5482
O3	1.4214	2.8410		3.5482	0.9488
H4	2.1639	0.9488	3.5482		4.2492
H5	2.1639	3.5482	0.9488	4.2492

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.777		Be1	O3	H5	132.777
O2	Be1	O3	173.796

Number	Element	Mulliken
1	Be	-0.102
2	O	-0.133
3	O	-0.133
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.000	0.000	-2.297	2.297
CHELPG
AIM
ESP

<r²>	51.452
(<r²>)^1/2	7.173

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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