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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	-166.261142
Energy at 298.15K
HF Energy	-165.719991
Nuclear repulsion energy	49.012282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4075	3886	48.18
2	A₁	750	716	3.72
3	A₁	523	499	199.23
4	A₁	286	273	9.00
5	A₂	193i	184i	0.00
6	B₁	331	316	55.68
7	B₂	4073	3885	182.97
8	B₂	1540	1469	429.51
9	B₂	423	403	266.84

Atom	y (Å)	z (Å)
Be1	0.000	-0.017
O2	1.422	0.076
O3	-1.422	0.076
H4	2.116	-0.570
H5	-2.116	-0.570

	Be1	O2	O3	H4	H5
Be1		1.4253	1.4253	2.1875	2.1875
O2	1.4253		2.8446	0.9480	3.5972
O3	1.4253	2.8446		3.5972	0.9480
H4	2.1875	0.9480	3.5972		4.2329
H5	2.1875	3.5972	0.9480	4.2329

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

using model chemistry: QCISD/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	-166.261768
Energy at 298.15K	-166.263092
HF Energy	-165.720586
Nuclear repulsion energy	48.979983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4061	3873	22.45
2	A	746	711	1.20
3	A	514	490	93.23
4	A	302	288	31.52
5	A	181	172	151.87
6	B	4060	3872	194.66
7	B	1538	1467	422.10
8	B	505	482	347.86
9	B	291	278	68.52

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.008
O2	0.000	1.426	-0.052
O3	0.000	-1.426	-0.052
H4	0.534	2.069	0.397
H5	-0.534	-2.069	0.397

	Be1	O2	O3	H4	H5
Be1		1.4271	1.4271	2.1722	2.1722
O2	1.4271		2.8516	0.9489	3.5640
O3	1.4271	2.8516		3.5640	0.9489
H4	2.1722	0.9489	3.5640		4.2743
H5	2.1722	3.5640	0.9489	4.2743

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.347		Be1	O3	H5	133.347
O2	Be1	O3	172.548

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.133		Be1	O3	H5	131.133
O2	Be1	O3	175.210

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

using model chemistry: QCISD/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)