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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	-166.417566
Energy at 298.15K
HF Energy	-166.249384
Nuclear repulsion energy	49.292837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4029	4029	57.57
2	A₁	769	769	8.78
3	A₁	584	584	146.53
4	A₁	320	320	4.40
5	A₂	232i	232i	0.00
6	B₁	377	377	62.80
7	B₂	4026	4026	166.56
8	B₂	1588	1588	317.79
9	B₂	460	460	296.08

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.415	0.076
O3	-1.415	0.076
H4	2.048	-0.633
H5	-2.048	-0.633

	Be1	O2	O3	H4	H5
Be1		1.4159	1.4159	2.1480	2.1480
O2	1.4159		2.8291	0.9506	3.5344
O3	1.4159	2.8291		3.5344	0.9506
H4	2.1480	0.9506	3.5344		4.0962
H5	2.1480	3.5344	0.9506	4.0962

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	-166.418534
Energy at 298.15K
HF Energy	-166.250189
Nuclear repulsion energy	49.263107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4010	4010	28.58
2	A	763	763	2.97
3	A	580	580	76.28
4	A	341	341	34.14
5	A	229	229	116.56
6	B	4008	4008	178.47
7	B	1586	1586	309.65
8	B	575	575	329.74
9	B	334	334	81.41

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.018
O2	0.000	1.417	-0.052
O3	0.000	-1.417	-0.052
H4	0.557	2.000	0.454
H5	-0.557	-2.000	0.454

	Be1	O2	O3	H4	H5
Be1		1.4178	1.4178	2.1294	2.1294
O2	1.4178		2.8348	0.9519	3.4997
O3	1.4178	2.8348		3.4997	0.9519
H4	2.1294	0.9519	3.4997		4.1532
H5	2.1294	3.4997	0.9519	4.1532

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.316		Be1	O3	H5	129.316
O2	Be1	O3	175.050

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.833		Be1	O3	H5	126.833
O2	Be1	O3	177.220

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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