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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	-166.282726
Energy at 298.15K
HF Energy	-165.719683
Nuclear repulsion energy	48.754710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3982	3859
2	A₁	742	719
3	A₁	607	588
4	A₁	301	292
5	A₂	215i	209i
6	B₁	339	329
7	B₂	3980	3857
8	B₂	1529	1482
9	B₂	503	488

Atom	y (Å)	z (Å)
Be1	0.000	-0.001
O2	1.433	0.081
O3	-1.433	0.081
H4	2.050	-0.647
H5	-2.050	-0.647

	Be1	O2	O3	H4	H5
Be1		1.4358	1.4358	2.1493	2.1493
O2	1.4358		2.8670	0.9538	3.5586
O3	1.4358	2.8670		3.5586	0.9538
H4	2.1493	0.9538	3.5586		4.0996
H5	2.1493	3.5586	0.9538	4.0996

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

using model chemistry: MP4/cc-pVTZ

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	-166.283503
Energy at 298.15K	-166.285030
HF Energy	-165.720165
Nuclear repulsion energy	48.732110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3965	3843
2	A	736	713
3	A	605	587
4	A	308	299
5	A	223	216
6	B	3964	3842
7	B	1528	1481
8	B	589	571
9	B	306	296

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.010
O2	0.000	1.437	-0.060
O3	0.000	-1.437	-0.060
H4	0.531	2.000	0.499
H5	-0.531	-2.000	0.499

	Be1	O2	O3	H4	H5
Be1		1.4375	1.4375	2.1310	2.1310
O2	1.4375		2.8732	0.9550	3.5220
O3	1.4375	2.8732		3.5220	0.9550
H4	2.1310	0.9550	3.5220		4.1385
H5	2.1310	3.5220	0.9550	4.1385

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.990		Be1	O3	H5	126.990
O2	Be1	O3	173.474

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.697		Be1	O3	H5	124.697
O2	Be1	O3	176.029

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

using model chemistry: MP4/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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