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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	-166.164176
Energy at 298.15K
HF Energy	-165.665984
Nuclear repulsion energy	48.969999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4040	3816	64.83
2	A₁	750	708	10.01
3	A₁	593	560	139.31
4	A₁	292	276	10.45
5	A₂	231i	218i	0.00
6	B₁	339	320	57.04
7	B₂	4037	3813	181.90
8	B₂	1557	1471	307.35
9	B₂	479	452	301.46

Atom	y (Å)	z (Å)
Be1	0.000	0.003
O2	1.427	0.080
O3	-1.427	0.080
H4	2.040	-0.648
H5	-2.040	-0.648

	Be1	O2	O3	H4	H5
Be1		1.4287	1.4287	2.1407	2.1407
O2	1.4287		2.8531	0.9517	3.5418
O3	1.4287	2.8531		3.5418	0.9517
H4	2.1407	0.9517	3.5418		4.0792
H5	2.1407	3.5418	0.9517	4.0792

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

using model chemistry: MP2/6-31G(2df,p)

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	-166.165205
Energy at 298.15K	-166.166715
HF Energy	-165.666707
Nuclear repulsion energy	48.949961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4023	3800	33.02
2	A	745	703	3.55
3	A	589	557	69.32
4	A	306	289	39.19
5	A	230	218	120.35
6	B	4021	3798	199.09
7	B	1557	1470	300.18
8	B	584	551	336.57
9	B	301	284	76.95

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.430	-0.055
O3	0.000	-1.430	-0.055
H4	0.569	1.988	0.467
H5	-0.569	-1.988	0.467

	Be1	O2	O3	H4	H5
Be1		1.4302	1.4302	2.1223	2.1223
O2	1.4302		2.8592	0.9528	3.5036
O3	1.4302	2.8592		3.5036	0.9528
H4	2.1223	0.9528	3.5036		4.1353
H5	2.1223	3.5036	0.9528	4.1353

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.981		Be1	O3	H5	126.981
O2	Be1	O3	173.755

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.680		Be1	O3	H5	124.680
O2	Be1	O3	176.513

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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