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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-166.467573
Energy at 298.15K
HF Energy	-166.467573
Nuclear repulsion energy	48.734630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4008	4008	86.69
2	A₁	750	750	7.89
3	A₁	618	618	142.09
4	A₁	303	303	13.86
5	A₂	201i	201i	0.00
6	B₁	348	348	68.05
7	B₂	4005	4005	159.36
8	B₂	1565	1565	329.52
9	B₂	503	503	283.15

Atom	y (Å)	z (Å)
Be1	0.000	0.016
O2	1.433	0.079
O3	-1.433	0.079
H4	2.043	-0.661
H5	-2.043	-0.661

	Be1	O2	O3	H4	H5
Be1		1.4349	1.4349	2.1517	2.1517
O2	1.4349		2.8670	0.9579	3.5538
O3	1.4349	2.8670		3.5538	0.9579
H4	2.1517	0.9579	3.5538		4.0851
H5	2.1517	3.5538	0.9579	4.0851

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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	-166.468320
Energy at 298.15K	-166.469951
HF Energy	-166.468320
Nuclear repulsion energy	48.704037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3983	3983	58.25
2	A	744	744	4.53
3	A	613	613	98.44
4	A	322	322	27.47
5	A	293	293	84.67
6	B	3981	3981	169.65
7	B	1560	1560	320.26
8	B	582	582	311.03
9	B	303	303	88.81

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.032
O2	0.000	1.437	-0.060
O3	0.000	-1.437	-0.060
H4	0.498	1.986	0.548
H5	-0.498	-1.986	0.548

	Be1	O2	O3	H4	H5
Be1		1.4372	1.4372	2.1282	2.1282
O2	1.4372		2.8738	0.9594	3.5121
O3	1.4372	2.8738		3.5121	0.9594
H4	2.1282	0.9594	3.5121		4.0949
H5	2.1282	3.5121	0.9594	4.0949

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.974		Be1	O3	H5	126.974
O2	Be1	O3	174.985

Number	Element	Mulliken
1	Be	0.073
2	O	-0.205
3	O	-0.205
4	H	0.169
5	H	0.169

	x	y	z	Total
	0.000	0.000	-2.569	2.569
CHELPG
AIM
ESP

<r²>	51.690
(<r²>)^1/2	7.190

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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