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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	-166.321704
Energy at 298.15K
HF Energy	-165.720427
Nuclear repulsion energy	49.355048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4151	4151	52.94
2	A₁	766	766	3.50
3	A₁	470	470	237.83
4	A₁	281	281	3.17
5	A₂	176i	176i	0.00
6	B₁	332	332	59.43
7	B₂	4149	4149	218.30
8	B₂	1566	1566	466.89
9	B₂	364	364	256.41

Atom	y (Å)	z (Å)
Be1	0.000	-0.015
O2	1.410	0.070
O3	-1.410	0.070
H4	2.139	-0.528
H5	-2.139	-0.528

	Be1	O2	O3	H4	H5
Be1		1.4129	1.4129	2.1999	2.1999
O2	1.4129		2.8207	0.9430	3.5997
O3	1.4129	2.8207		3.5997	0.9430
H4	2.1999	0.9430	3.5997		4.2786
H5	2.1999	3.5997	0.9430	4.2786

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

using model chemistry: MP3=FULL/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	-166.322185
Energy at 298.15K	-166.323396
HF Energy	-165.721046
Nuclear repulsion energy	49.326424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4138	4138	25.20
2	A	762	762	1.19
3	A	456	456	114.39
4	A	299	299	25.23
5	A	170	170	162.58
6	B	4136	4136	230.86
7	B	1564	1564	458.22
8	B	447	447	359.27
9	B	286	286	72.68

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.006
O2	0.000	1.414	-0.048
O3	0.000	-1.414	-0.048
H4	0.502	2.094	0.372
H5	-0.502	-2.094	0.372

	Be1	O2	O3	H4	H5
Be1		1.4146	1.4146	2.1839	2.1839
O2	1.4146		2.8271	0.9438	3.5678
O3	1.4146	2.8271		3.5678	0.9438
H4	2.1839	0.9438	3.5678		4.3062
H5	2.1839	3.5678	0.9438	4.3062

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.161		Be1	O3	H5	137.161
O2	Be1	O3	173.070

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.684		Be1	O3	H5	134.684
O2	Be1	O3	175.620

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

using model chemistry: MP3=FULL/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)