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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.006087
Energy at 298.15K
HF Energy	-164.743794
Nuclear repulsion energy	48.767442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3871	3871	23.60
2	A₁	828	828	25.45
3	A₁	491	491	281.91
4	A₁	263	263	5.09
5	A₂	170i	170i	0.00
6	B₁	306	306	143.97
7	B₂	3870	3870	136.24
8	B₂	1723	1723	302.98
9	B₂	311	311	380.17

Atom	y (Å)	z (Å)
Be1	0.000	0.049
O2	1.423	0.056
O3	-1.423	0.056
H4	2.180	-0.546
H5	-2.180	-0.546

	Be1	O2	O3	H4	H5
Be1		1.4233	1.4233	2.2592	2.2592
O2	1.4233		2.8465	0.9664	3.6527
O3	1.4233	2.8465		3.6527	0.9664
H4	2.2592	0.9664	3.6527		4.3591
H5	2.2592	3.6527	0.9664	4.3591

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

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-165.006303
Energy at 298.15K	-165.007540
HF Energy	-164.743597
Nuclear repulsion energy	48.694173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3848	17.73
2	A	823	823	19.95
3	A	491	491	239.77
4	A	258	258	9.46
5	A	225	225	74.96
6	B	3847	3847	122.04
7	B	1716	1716	295.75
8	B	426	426	455.34
9	B	268	268	152.94

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.059
O2	0.000	1.427	-0.048
O3	0.000	-1.427	-0.048
H4	0.351	2.142	0.503
H5	-0.351	-2.142	0.503

	Be1	O2	O3	H4	H5
Be1		1.4268	1.4268	2.2416	2.2416
O2	1.4268		2.8536	0.9682	3.6277
O3	1.4268	2.8536		3.6277	0.9682
H4	2.2416	0.9682	3.6277		4.3403
H5	2.2416	3.6277	0.9682	4.3403

	hartrees
Energy at 0K	-165.003921
Energy at 298.15K
HF Energy	-164.744284
Nuclear repulsion energy	49.238772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3987	3987	0.00
2	Σ_g	849	849	0.00
3	Σ_u	3986	3986	323.82
4	Σ_u	1782	1782	401.43
5	Π_g	254i	254i	0.00
5	Π_g	254i	254i	0.00
6	Π_u	294	294	29.27
6	Π_u	294	294	29.27
7	Π_u	318i	318i	555.42
7	Π_u	318i	318i	555.42

	Be1	O2	O3	H4	H5
Be1		1.4018	1.4018	2.3595	2.3595
O2	1.4018		2.8035	0.9577	3.7613
O3	1.4018	2.8035		3.7613	0.9577
H4	2.3595	0.9577	3.7613		4.7190
H5	2.3595	3.7613	0.9577	4.7190

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	141.209		Be1	O3	H5	141.209
O2	Be1	O3	179.427

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.945		Be1	O3	H5	137.945
O2	Be1	O3	179.158

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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