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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	-166.307817
Energy at 298.15K
HF Energy	-166.307817
Nuclear repulsion energy	48.942545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3974	3776	53.08
2	A₁	744	707	6.25
3	A₁	590	561	177.34
4	A₁	272	259	6.45
5	A₂	233i	222i	0.00
6	B₁	330	314	68.56
7	B₂	3971	3774	129.33
8	B₂	1554	1476	346.92
9	B₂	456	433	334.41

Atom	y (Å)	z (Å)
Be1	0.000	0.016
O2	1.426	0.079
O3	-1.426	0.079
H4	2.033	-0.661
H5	-2.033	-0.661

	Be1	O2	O3	H4	H5
Be1		1.4278	1.4278	2.1425	2.1425
O2	1.4278		2.8528	0.9566	3.5373
O3	1.4278	2.8528		3.5373	0.9566
H4	2.1425	0.9566	3.5373		4.0653
H5	2.1425	3.5373	0.9566	4.0653

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

using model chemistry: PBE1PBE/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	-166.308861
Energy at 298.15K	-166.310315
HF Energy	-166.308861
Nuclear repulsion energy	48.916443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3948	3752	28.31
2	A	738	701	1.94
3	A	589	560	95.31
4	A	288	274	52.46
5	A	236	224	110.87
6	B	3947	3751	135.59
7	B	1550	1473	337.74
8	B	581	552	372.48
9	B	284	270	91.48

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.025
O2	0.000	1.430	-0.056
O3	0.000	-1.430	-0.056
H4	0.565	1.973	0.496
H5	-0.565	-1.973	0.496

	Be1	O2	O3	H4	H5
Be1		1.4300	1.4300	2.1172	2.1172
O2	1.4300		2.8593	0.9583	3.4930
O3	1.4300	2.8593		3.4930	0.9583
H4	2.1172	0.9583	3.4930		4.1045
H5	2.1172	3.4930	0.9583	4.1045

	hartrees
Energy at 0K	-166.301848
Energy at 298.15K
HF Energy	-166.301848
Nuclear repulsion energy	49.551702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4168	3960	0.00
2	Σ_g	799	760	0.00
3	Σ_u	4162	3955	441.93
4	Σ_u	1666	1584	512.99
5	Π_g	358i	340i	0.00
5	Π_g	358i	340i	0.00
6	Π_u	336	319	11.36
6	Π_u	336	319	11.36
7	Π_u	374i	355i	368.85
7	Π_u	374i	355i	368.85

	Be1	O2	O3	H4	H5
Be1		1.3958	1.3958	2.3399	2.3399
O2	1.3958		2.7916	0.9441	3.7358
O3	1.3958	2.7916		3.7358	0.9441
H4	2.3399	0.9441	3.7358		4.6799
H5	2.3399	3.7358	0.9441	4.6799

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.807		Be1	O3	H5	126.807
O2	Be1	O3	174.960

Number	Element	Mulliken
1	Be	0.353
2	O	-0.593
3	O	-0.593
4	H	0.416
5	H	0.416

	x	y	z	Total
	0.000	0.000	-2.686	2.686
CHELPG
AIM
ESP

<r²>	51.118
(<r²>)^1/2	7.150

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

using model chemistry: PBE1PBE/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)