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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	-166.157233
Energy at 298.15K
HF Energy	-165.698098
Nuclear repulsion energy	48.922838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4043	3858	53.51
2	A₁	751	717	13.25
3	A₁	660	629	113.99
4	A₁	332	317	19.30
5	A₂	232i	222i	0.00
6	B₁	383	366	89.64
7	B₂	4041	3855	113.24
8	B₂	1546	1475	328.50
9	B₂	519	496	318.05

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.431	0.079
O3	-1.431	0.079
H4	1.995	-0.688
H5	-1.995	-0.688

	Be1	O2	O3	H4	H5
Be1		1.4319	1.4319	2.1198	2.1198
O2	1.4319		2.8620	0.9518	3.5107
O3	1.4319	2.8620		3.5107	0.9518
H4	2.1198	0.9518	3.5107		3.9898
H5	2.1198	3.5107	0.9518	3.9898

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

using model chemistry: QCISD/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	-166.158184
Energy at 298.15K	-166.159877
HF Energy	-165.698561
Nuclear repulsion energy	48.914769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4025	3840	32.35
2	A	745	711	4.51
3	A	648	618	72.92
4	A	342	326	38.38
5	A	260	248	111.99
6	B	4023	3838	123.12
7	B	1546	1475	323.00
8	B	619	590	324.17
9	B	337	321	104.72

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.036
O2	0.000	1.433	-0.058
O3	0.000	-1.433	-0.058
H4	0.535	1.949	0.538
H5	-0.535	-1.949	0.538

	Be1	O2	O3	H4	H5
Be1		1.4331	1.4331	2.1014	2.1014
O2	1.4331		2.8660	0.9529	3.4759
O3	1.4331	2.8660		3.4759	0.9529
H4	2.1014	0.9529	3.4759		4.0431
H5	2.1014	3.4759	0.9529	4.0431

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.338		Be1	O3	H5	124.338
O2	Be1	O3	176.015

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	122.163		Be1	O3	H5	122.163
O2	Be1	O3	178.247

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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