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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	-166.322321
Energy at 298.15K
HF Energy	-165.720109
Nuclear repulsion energy	48.945803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4006	3858
2	A₁	749	721
3	A₁	578	556
4	A₁	318	306
5	A₂	208i	200i
6	B₁	371	358
7	B₂	4004	3856
8	B₂	1543	1486
9	B₂	461	444

Atom	y (Å)	z (Å)
Be1	0.000	-0.003
O2	1.427	0.080
O3	-1.427	0.080
H4	2.054	-0.636
H5	-2.054	-0.636

	Be1	O2	O3	H4	H5
Be1		1.4292	1.4292	2.1491	2.1491
O2	1.4292		2.8535	0.9516	3.5534
O3	1.4292	2.8535		3.5534	0.9516
H4	2.1491	0.9516	3.5534		4.1078
H5	2.1491	3.5534	0.9516	4.1078

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

using model chemistry: MP4=FULL/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	-166.323017
Energy at 298.15K	-166.324555
HF Energy	-165.720574
Nuclear repulsion energy	48.917138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3988	3840
2	A	743	716
3	A	582	560
4	A	328	316
5	A	220	212
6	B	3987	3839
7	B	1542	1485
8	B	561	540
9	B	323	311

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.008
O2	0.000	1.430	-0.060
O3	0.000	-1.430	-0.060
H4	0.516	2.003	0.499
H5	-0.516	-2.003	0.499

	Be1	O2	O3	H4	H5
Be1		1.4310	1.4310	2.1297	2.1297
O2	1.4310		2.8601	0.9528	3.5166
O3	1.4310	2.8601		3.5166	0.9528
H4	2.1297	0.9528	3.5166		4.1374
H5	2.1297	3.5166	0.9528	4.1374

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.903		Be1	O3	H5	127.903
O2	Be1	O3	173.350

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.410		Be1	O3	H5	125.410
O2	Be1	O3	175.762

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

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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