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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	-166.153932
Energy at 298.15K
HF Energy	-165.705563
Nuclear repulsion energy	48.792980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4073	3887	42.19
2	A₁	748	714	5.34
3	A₁	571	545	272.79
4	A₁	332	317	3.56
5	A₂	245i	234i	0.00
6	B₁	383	366	71.28
7	B₂	4071	3885	184.66
8	B₂	1579	1507	450.29
9	B₂	445	425	306.16

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.430	0.073
O3	-1.430	0.073
H4	2.131	-0.568
H5	-2.131	-0.568

	Be1	O2	O3	H4	H5
Be1		1.4319	1.4319	2.2041	2.2041
O2	1.4319		2.8595	0.9500	3.6182
O3	1.4319	2.8595		3.6182	0.9500
H4	2.2041	0.9500	3.6182		4.2626
H5	2.2041	3.6182	0.9500	4.2626

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

using model chemistry: CCSD/TZVP

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	-166.154976
Energy at 298.15K	-166.156587
HF Energy	-165.706210
Nuclear repulsion energy	48.758873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4055	3870	19.25
2	A	743	709	1.14
3	A	574	548	141.09
4	A	355	339	34.84
5	A	238	227	184.04
6	B	4053	3868	184.86
7	B	1577	1505	438.16
8	B	568	542	415.66
9	B	343	327	85.43

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.433	-0.050
O3	0.000	-1.433	-0.050
H4	0.537	2.079	0.397
H5	-0.537	-2.079	0.397

	Be1	O2	O3	H4	H5
Be1		1.4342	1.4342	2.1830	2.1830
O2	1.4342		2.8665	0.9511	3.5807
O3	1.4342	2.8665		3.5807	0.9511
H4	2.1830	0.9511	3.5807		4.2935
H5	2.1830	3.5807	0.9511	4.2935

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.453		Be1	O3	H5	134.453
O2	Be1	O3	173.706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.396		Be1	O3	H5	131.396
O2	Be1	O3	175.896

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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