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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	-166.059708
Energy at 298.15K
HF Energy	-165.649223
Nuclear repulsion energy	48.729530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4057	3799	53.92
2	A₁	743	695	10.20
3	A₁	592	554	169.98
4	A₁	282	265	6.66
5	A₂	238i	223i	0.00
6	B₁	340	319	74.05
7	B₂	4055	3797	152.39
8	B₂	1548	1450	342.74
9	B₂	454	425	336.40

Atom	y (Å)	z (Å)
Be1	0.000	0.019
O2	1.435	0.078
O3	-1.435	0.078
H4	2.034	-0.666
H5	-2.034	-0.666

	Be1	O2	O3	H4	H5
Be1		1.4365	1.4365	2.1461	2.1461
O2	1.4365		2.8705	0.9550	3.5481
O3	1.4365	2.8705		3.5481	0.9550
H4	2.1461	0.9550	3.5481		4.0679
H5	2.1461	3.5481	0.9550	4.0679

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

using model chemistry: MP2/6-31G**

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	-166.060787
Energy at 298.15K	-166.062286
HF Energy	-165.649874
Nuclear repulsion energy	48.704503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4036	3779	29.14
2	A	737	690	3.65
3	A	589	551	93.71
4	A	298	279	52.94
5	A	246	230	110.94
6	B	4034	3778	159.56
7	B	1545	1447	334.28
8	B	578	541	366.95
9	B	294	275	97.97

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.027
O2	0.000	1.438	-0.056
O3	0.000	-1.438	-0.056
H4	0.562	1.979	0.498
H5	-0.562	-1.979	0.498

	Be1	O2	O3	H4	H5
Be1		1.4386	1.4386	2.1233	2.1233
O2	1.4386		2.8766	0.9565	3.5072
O3	1.4386	2.8766		3.5072	0.9565
H4	2.1233	0.9565	3.5072		4.1145
H5	2.1233	3.5072	0.9565	4.1145

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.453		Be1	O3	H5	126.453
O2	Be1	O3	175.264

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.625		Be1	O3	H5	123.625
O2	Be1	O3	177.725

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

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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