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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	-166.438931
Energy at 298.15K
HF Energy	-166.438931
Nuclear repulsion energy	48.963100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3994	3783	59.17
2	A₁	754	714	3.49
3	A₁	578	548	202.69
4	A₁	296	280	7.61
5	A₂	66i	62i	0.00
6	B₁	336	319	60.40
7	B₂	3992	3780	155.85
8	B₂	1573	1490	377.26
9	B₂	458	434	333.73

Atom	y (Å)	z (Å)
Be1	0.000	0.005
O2	1.424	0.078
O3	-1.424	0.078
H4	2.063	-0.634
H5	-2.063	-0.634

	Be1	O2	O3	H4	H5
Be1		1.4255	1.4255	2.1599	2.1599
O2	1.4255		2.8473	0.9574	3.5588
O3	1.4255	2.8473		3.5588	0.9574
H4	2.1599	0.9574	3.5588		4.1262
H5	2.1599	3.5588	0.9574	4.1262

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

using model chemistry: M06-2X/6-31G*

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	-166.440053
Energy at 298.15K	-166.441432
HF Energy	-166.440053
Nuclear repulsion energy	48.933081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3956	3747	28.34
2	A	748	708	0.65
3	A	540	511	105.67
4	A	284	269	51.90
5	A	239	226	134.69
6	B	3954	3745	164.75
7	B	1568	1485	367.34
8	B	540	511	375.26
9	B	269	255	104.04

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.016
O2	0.000	1.427	-0.053
O3	0.000	-1.427	-0.053
H4	0.583	1.995	0.455
H5	-0.583	-1.995	0.455

	Be1	O2	O3	H4	H5
Be1		1.4280	1.4280	2.1314	2.1314
O2	1.4280		2.8549	0.9592	3.5091
O3	1.4280	2.8549		3.5091	0.9592
H4	2.1314	0.9592	3.5091		4.1578
H5	2.1314	3.5091	0.9592	4.1578

	hartrees
Energy at 0K	-166.434400
Energy at 298.15K
HF Energy	-166.434400
Nuclear repulsion energy	49.515344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4170	3949	0.00
2	Σ_g	807	764	0.00
3	Σ_u	4164	3943	469.31
4	Σ_u	1679	1590	523.99
5	Π_g	284i	269i	0.00
5	Π_g	284i	269i	0.00
6	Π_u	344	326	6.37
6	Π_u	344	326	6.37
7	Π_u	298i	282i	395.97
7	Π_u	298i	282i	395.97

	Be1	O2	O3	H4	H5
Be1		1.3964	1.3964	2.3424	2.3424
O2	1.3964		2.7928	0.9460	3.7388
O3	1.3964	2.7928		3.7388	0.9460
H4	2.3424	0.9460	3.7388		4.6848
H5	2.3424	3.7388	0.9460	4.6848

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.958		Be1	O3	H5	128.958
O2	Be1	O3	174.104

Number	Element	Mulliken
1	Be	0.380
2	O	-0.611
3	O	-0.611
4	H	0.421
5	H	0.421

	x	y	z	Total
	0.000	0.000	-2.728	2.728
CHELPG
AIM
ESP

<r²>	51.080
(<r²>)^1/2	7.147

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

using model chemistry: M06-2X/6-31G*

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)