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

	hartrees
Energy at 0K	-165.533674
Energy at 298.15K	-165.534671
HF Energy	-165.533674
Nuclear repulsion energy	49.107875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3953	3744	25.54
2	A₁	840	796	6.71
3	A₁	369	350	283.10
4	A₁	227	215	149.98
5	A₂	292	276	0.00
6	B₁	325	308	142.17
7	B₂	3950	3742	284.67
8	B₂	1771	1677	334.74
9	B₂	212	201	198.17

Atom	y (Å)	z (Å)
Be1	0.000	0.035
O2	1.407	0.038
O3	-1.407	0.038
H4	2.277	-0.378
H5	-2.277	-0.378

	Be1	O2	O3	H4	H5
Be1		1.4071	1.4071	2.3146	2.3146
O2	1.4071		2.8143	0.9647	3.7080
O3	1.4071	2.8143		3.7080	0.9647
H4	2.3146	0.9647	3.7080		4.5548
H5	2.3146	3.7080	0.9647	4.5548

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

using model chemistry: M06-2X/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	-165.532771
Energy at 298.15K
HF Energy	-165.532771
Nuclear repulsion energy	49.041523

	hartrees
Energy at 0K	-165.533429
Energy at 298.15K	-165.534243
HF Energy	-165.533429
Nuclear repulsion energy	49.277511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4017	3805	0.00
2	Σ_g	849	804	0.00
3	Σ_u	4014	3802	395.86
4	Σ_u	1793	1698	367.73
5	Π_g	252	238	0.00
5	Π_g	252	238	0.00
6	Π_u	320	303	79.46
6	Π_u	320	303	79.46
7	Π_u	210	199	500.31
7	Π_u	210	199	500.31

	Be1	O2	O3	H4	H5
Be1		1.3991	1.3991	2.3602	2.3602
O2	1.3991		2.7982	0.9611	3.7593
O3	1.3991	2.7982		3.7593	0.9611
H4	2.3602	0.9611	3.7593		4.7203
H5	2.3602	3.7593	0.9611	4.7203

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	154.316		Be1	O3	H5	154.316
O2	Be1	O3	179.744

Number	Element	Mulliken
1	Be	0.601
2	O	-0.691
3	O	-0.691
4	H	0.391
5	H	0.391

	x	y	z	Total
	0.000	0.000	-1.803	1.803
CHELPG
AIM
ESP

<r²>	50.811
(<r²>)^1/2	7.128

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

using model chemistry: M06-2X/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)