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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	-166.175330
Energy at 298.15K
HF Energy	-165.684473
Nuclear repulsion energy	49.211575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4085	4085	42.88
2	A₁	772	772	9.47
3	A₁	587	587	205.38
4	A₁	328	328	3.15
5	A₂	231i	231i	0.00
6	B₁	397	397	112.42
7	B₂	4084	4084	121.18
8	B₂	1583	1583	377.95
9	B₂	448	448	357.65

Atom	y (Å)	z (Å)
Be1	0.000	0.033
O2	1.419	0.070
O3	-1.419	0.070
H4	2.058	-0.629
H5	-2.058	-0.629

	Be1	O2	O3	H4	H5
Be1		1.4193	1.4193	2.1614	2.1614
O2	1.4193		2.8377	0.9470	3.5460
O3	1.4193	2.8377		3.5460	0.9470
H4	2.1614	0.9470	3.5460		4.1151
H5	2.1614	3.5460	0.9470	4.1151

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	-166.176201
Energy at 298.15K	-166.177814
HF Energy	-165.685107
Nuclear repulsion energy	49.197594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4070	4070	23.37
2	A	768	768	4.16
3	A	583	583	125.97
4	A	348	348	45.14
5	A	246	246	148.06
6	B	4068	4068	130.38
7	B	1584	1584	373.69
8	B	569	569	396.81
9	B	335	335	125.95

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.421	-0.050
O3	0.000	-1.421	-0.050
H4	0.517	2.020	0.472
H5	-0.517	-2.020	0.472

	Be1	O2	O3	H4	H5
Be1		1.4207	1.4207	2.1454	2.1454
O2	1.4207		2.8412	0.9480	3.5177
O3	1.4207	2.8412		3.5177	0.9480
H4	2.1454	0.9480	3.5177		4.1695
H5	2.1454	3.5177	0.9480	4.1695

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.905		Be1	O3	H5	130.905
O2	Be1	O3	176.993

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.747		Be1	O3	H5	128.747
O2	Be1	O3	178.766

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)