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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	-164.229170
Energy at 298.15K
HF Energy	-164.229170
Nuclear repulsion energy	49.519628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3962	3962	11.79
2	A₁	884	884	17.15
3	A₁	568	568	82.80
4	A₁	289	289	1.43
5	A₂	392i	392i	0.00
6	B₁	332	332	16.00
7	B₂	3959	3959	10.87
8	B₂	1751	1751	139.76
9	B₂	349	349	315.76

Atom	y (Å)	z (Å)
Be1	0.000	-0.163
O2	1.370	0.106
O3	-1.370	0.106
H4	2.149	-0.521
H5	-2.149	-0.521

	Be1	O2	O3	H4	H5
Be1		1.3960	1.3960	2.1791	2.1791
O2	1.3960		2.7400	1.0002	3.5748
O3	1.3960	2.7400		3.5748	1.0002
H4	2.1791	1.0002	3.5748		4.2988
H5	2.1791	3.5748	1.0002	4.2988

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

using model chemistry: TPSSh/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	-164.232599
Energy at 298.15K	-164.234183
HF Energy	-164.232599
Nuclear repulsion energy	49.142433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3885	7.52
2	A	856	856	11.44
3	A	643	643	31.52
4	A	472	472	55.15
5	A	274	274	0.95
6	B	3891	3891	6.40
7	B	1722	1722	122.48
8	B	592	592	304.77
9	B	293	293	38.42

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.102
O2	0.000	1.396	-0.083
O3	0.000	-1.396	-0.083
H4	0.588	2.008	0.458
H5	-0.588	-2.008	0.458

	Be1	O2	O3	H4	H5
Be1		1.4081	1.4081	2.1220	2.1220
O2	1.4081		2.7917	1.0061	3.4960
O3	1.4081	2.7917		3.4960	1.0061
H4	2.1220	1.0061	3.4960		4.1840
H5	2.1220	3.4960	1.0061	4.1840

	hartrees
Energy at 0K	-164.220975
Energy at 298.15K
HF Energy	-164.220975
Nuclear repulsion energy	50.619627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4136	4136	0.00
2	Σ_g	930	930	0.00
3	Σ_u	4132	4132	104.67
4	Σ_u	1989	1989	273.05
5	Π_g	410i	410i	0.00
5	Π_g	410i	410i	0.00
6	Π_u	321	321	13.96
6	Π_u	321	321	13.96
7	Π_u	473i	473i	151.34
7	Π_u	473i	473i	151.34

	Be1	O2	O3	H4	H5
Be1		1.3442	1.3442	2.3297	2.3297
O2	1.3442		2.6884	0.9854	3.6739
O3	1.3442	2.6884		3.6739	0.9854
H4	2.3297	0.9854	3.6739		4.6593
H5	2.3297	3.6739	0.9854	4.6593

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.108		Be1	O3	H5	130.108
O2	Be1	O3	157.837

Number	Element	Mulliken
1	Be	0.186
2	O	-0.306
3	O	-0.306
4	H	0.213
5	H	0.213

	x	y	z	Total
	0.000	0.000	-1.881	1.881
CHELPG
AIM
ESP

<r²>	47.982
(<r²>)^1/2	6.927

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

using model chemistry: TPSSh/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)