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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	-166.121417
Energy at 298.15K
HF Energy	-165.683911
Nuclear repulsion energy	48.927443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4020	3820	46.04
2	A₁	756	718	10.03
3	A₁	587	558	178.28
4	A₁	325	309	4.37
5	A₂	236i	224i	0.00
6	B₁	383	364	93.11
7	B₂	4018	3818	150.26
8	B₂	1557	1479	337.96
9	B₂	455	433	356.72

Atom	y (Å)	z (Å)
Be1	0.000	0.030
O2	1.428	0.073
O3	-1.428	0.073
H4	2.055	-0.643
H5	-2.055	-0.643

	Be1	O2	O3	H4	H5
Be1		1.4287	1.4287	2.1620	2.1620
O2	1.4287		2.8561	0.9517	3.5556
O3	1.4287	2.8561		3.5556	0.9517
H4	2.1620	0.9517	3.5556		4.1093
H5	2.1620	3.5556	0.9517	4.1093

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

using model chemistry: MP2/6-311G*

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	-166.122331
Energy at 298.15K	-166.123940
HF Energy	-165.684510
Nuclear repulsion energy	48.905336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4003	3804	26.22
2	A	752	714	4.73
3	A	584	555	103.87
4	A	341	324	41.02
5	A	258	245	144.16
6	B	4001	3802	157.52
7	B	1556	1479	333.22
8	B	571	543	381.22
9	B	329	312	117.13

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.036
O2	0.000	1.430	-0.052
O3	0.000	-1.430	-0.052
H4	0.526	2.012	0.489
H5	-0.526	-2.012	0.489

	Be1	O2	O3	H4	H5
Be1		1.4304	1.4304	2.1448	2.1448
O2	1.4304		2.8606	0.9528	3.5241
O3	1.4304	2.8606		3.5241	0.9528
H4	2.1448	0.9528	3.5241		4.1595
H5	2.1448	3.5241	0.9528	4.1595

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.434		Be1	O3	H5	129.434
O2	Be1	O3	176.510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.151		Be1	O3	H5	127.151
O2	Be1	O3	178.675

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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