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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	-166.203479
Energy at 298.15K
HF Energy	-165.698631
Nuclear repulsion energy	49.150331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4109	4109	62.95
2	A₁	764	764	10.94
3	A₁	654	654	133.30
4	A₁	334	334	18.13
5	A₂	222i	222i	0.00
6	B₁	394	394	105.28
7	B₂	4106	4106	113.16
8	B₂	1568	1568	362.56
9	B₂	506	506	320.55

Atom	y (Å)	z (Å)
Be1	0.000	0.034
O2	1.424	0.076
O3	-1.424	0.076
H4	1.996	-0.679
H5	-1.996	-0.679

	Be1	O2	O3	H4	H5
Be1		1.4244	1.4244	2.1198	2.1198
O2	1.4244		2.8476	0.9478	3.5023
O3	1.4244	2.8476		3.5023	0.9478
H4	2.1198	0.9478	3.5023		3.9921
H5	2.1198	3.5023	0.9478	3.9921

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

using model chemistry: MP3=FULL/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	-166.204313
Energy at 298.15K	-166.206003
HF Energy	-165.699094
Nuclear repulsion energy	49.137810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4092	4092	37.36
2	A	758	758	3.63
3	A	642	642	87.24
4	A	347	347	43.62
5	A	249	249	112.03
6	B	4090	4090	127.99
7	B	1567	1567	357.29
8	B	610	610	335.43
9	B	344	344	112.74

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.038
O2	0.000	1.426	-0.057
O3	0.000	-1.426	-0.057
H4	0.526	1.954	0.530
H5	-0.526	-1.954	0.530

	Be1	O2	O3	H4	H5
Be1		1.4258	1.4258	2.1018	2.1018
O2	1.4258		2.8514	0.9488	3.4706
O3	1.4258	2.8514		3.4706	0.9488
H4	2.1018	0.9488	3.4706		4.0474
H5	2.1018	3.4706	0.9488	4.0474

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.459		Be1	O3	H5	125.459
O2	Be1	O3	176.637

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.269		Be1	O3	H5	123.269
O2	Be1	O3	178.452

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

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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