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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	-166.252133
Energy at 298.15K
HF Energy	-165.723023
Nuclear repulsion energy	48.966120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4105	4105	55.70
2	A₁	750	750	7.14
3	A₁	606	606	180.62
4	A₁	298	298	14.24
5	A₂	203i	203i	0.00
6	B₁	350	350	73.46
7	B₂	4103	4103	156.96
8	B₂	1544	1544	423.04
9	B₂	492	492	283.14

Atom	y (Å)	z (Å)
Be1	0.000	-0.002
O2	1.428	0.077
O3	-1.428	0.077
H4	2.071	-0.615
H5	-2.071	-0.615

	Be1	O2	O3	H4	H5
Be1		1.4298	1.4298	2.1598	2.1598
O2	1.4298		2.8552	0.9454	3.5666
O3	1.4298	2.8552		3.5666	0.9454
H4	2.1598	0.9454	3.5666		4.1422
H5	2.1598	3.5666	0.9454	4.1422

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

using model chemistry: MP3/Def2TZVPP

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	-166.252895
Energy at 298.15K	-166.254381
HF Energy	-165.723700
Nuclear repulsion energy	48.950406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4092	4092	25.34
2	A	745	745	1.79
3	A	594	594	92.82
4	A	317	317	43.43
5	A	193	193	140.70
6	B	4090	4090	174.92
7	B	1544	1544	414.87
8	B	587	587	350.82
9	B	309	309	79.49

	Be1	O2	O3	H4	H5
Be1		1.4311	1.4311	2.1441	2.1441
O2	1.4311		2.8602	0.9462	3.5335
O3	1.4311	2.8602		3.5335	0.9462
H4	2.1441	0.9462	3.5335		4.2042
H5	2.1441	3.5335	0.9462	4.2042

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.699		Be1	O3	H5	129.699
O2	Be1	O3	173.599

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.000
O2	0.000	1.430	-0.053
O3	0.000	-1.430	-0.053
H4	0.560	2.026	0.423
H5	-0.560	-2.026	0.423

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.639		Be1	O3	H5	127.639
O2	Be1	O3	175.717

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

using model chemistry: MP3/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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