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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	-164.012985
Energy at 298.15K
HF Energy	-164.012985
Nuclear repulsion energy	49.378652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3894	3558	10.46
2	A₁	872	797	15.05
3	A₁	537	491	79.87
4	A₁	287	262	3.19
5	A₂	388i	355i	0.00
6	B₁	331	302	25.30
7	B₂	3890	3554	15.08
8	B₂	1737	1587	118.70
9	B₂	319	292	286.05

Atom	y (Å)	z (Å)
Be1	0.000	-0.173
O2	1.371	0.106
O3	-1.371	0.106
H4	2.175	-0.498
H5	-2.175	-0.498

	Be1	O2	O3	H4	H5
Be1		1.3992	1.3992	2.1988	2.1988
O2	1.3992		2.7425	1.0050	3.5969
O3	1.3992	2.7425		3.5969	1.0050
H4	2.1988	1.0050	3.5969		4.3492
H5	2.1988	3.5969	1.0050	4.3492

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

using model chemistry: PBEPBE/STO-3G

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	-164.016184
Energy at 298.15K	-164.017707
HF Energy	-164.016184
Nuclear repulsion energy	48.977646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3480	6.55
2	A	842	770	9.73
3	A	611	559	31.51
4	A	463	423	54.69
5	A	268	245	0.07
6	B	3816	3486	6.22
7	B	1703	1556	101.16
8	B	558	510	283.38
9	B	293	268	40.35

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.117
O2	0.000	1.398	-0.085
O3	0.000	-1.398	-0.085
H4	0.583	2.033	0.444
H5	-0.583	-2.033	0.444

	Be1	O2	O3	H4	H5
Be1		1.4122	1.4122	2.1400	2.1400
O2	1.4122		2.7954	1.0114	3.5199
O3	1.4122	2.7954		3.5199	1.0114
H4	2.1400	1.0114	3.5199		4.2299
H5	2.1400	3.5199	1.0114	4.2299

	hartrees
Energy at 0K	-164.005716
Energy at 298.15K
HF Energy	-164.005716
Nuclear repulsion energy	50.336667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4056	3705	0.00
2	Σ_g	912	833	0.00
3	Σ_u	4051	3701	112.64
4	Σ_u	1956	1787	234.51
5	Π_g	394i	360i	0.00
5	Π_g	394i	360i	0.00
6	Π_u	316	289	19.08
6	Π_u	316	289	19.08
7	Π_u	455i	416i	141.31
7	Π_u	455i	416i	141.31

	Be1	O2	O3	H4	H5
Be1		1.3518	1.3518	2.3428	2.3428
O2	1.3518		2.7035	0.9910	3.6945
O3	1.3518	2.7035		3.6945	0.9910
H4	2.3428	0.9910	3.6945		4.6856
H5	2.3428	3.6945	0.9910	4.6856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.586		Be1	O3	H5	131.586
O2	Be1	O3	157.035

Number	Element	Mulliken
1	Be	0.130
2	O	-0.284
3	O	-0.284
4	H	0.219
5	H	0.219

	x	y	z	Total
	0.000	0.000	-1.761	1.761
CHELPG
AIM
ESP

<r²>	48.107
(<r²>)^1/2	6.936

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

using model chemistry: PBEPBE/STO-3G

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)