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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	-166.093814
Energy at 298.15K
HF Energy	-165.663443
Nuclear repulsion energy	48.970681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4154	3870	60.87
2	A₁	752	701	6.61
3	A₁	516	481	289.95
4	A₁	297	277	3.17
5	A₂	201i	187i	0.00
6	B₁	417	389	110.43
7	B₂	4153	3869	202.71
8	B₂	1556	1450	488.73
9	B₂	336	313	286.39

Atom	y (Å)	z (Å)
Be1	0.000	0.010
O2	1.424	0.067
O3	-1.424	0.067
H4	2.140	-0.555
H5	-2.140	-0.555

	Be1	O2	O3	H4	H5
Be1		1.4247	1.4247	2.2132	2.2132
O2	1.4247		2.8471	0.9485	3.6172
O3	1.4247	2.8471		3.6172	0.9485
H4	2.2132	0.9485	3.6172		4.2796
H5	2.2132	3.6172	0.9485	4.2796

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

using model chemistry: MP3=FULL/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	-166.094532
Energy at 298.15K	-166.095917
HF Energy	-165.664040
Nuclear repulsion energy	48.925067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4136	3853	24.11
2	A	747	696	1.43
3	A	503	469	165.61
4	A	348	324	17.54
5	A	175	163	212.07
6	B	4134	3852	218.35
7	B	1552	1446	476.83
8	B	511	476	378.95
9	B	318	296	145.48

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.011
O2	0.000	1.427	-0.042
O3	0.000	-1.427	-0.042
H4	0.549	2.090	0.358
H5	-0.549	-2.090	0.358

	Be1	O2	O3	H4	H5
Be1		1.4274	1.4274	2.1928	2.1928
O2	1.4274		2.8540	0.9497	3.5825
O3	1.4274	2.8540		3.5825	0.9497
H4	2.1928	0.9497	3.5825		4.3228
H5	2.1928	3.5825	0.9497	4.3228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.763		Be1	O3	H5	136.763
O2	Be1	O3	175.450

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.574		Be1	O3	H5	133.574
O2	Be1	O3	177.535

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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