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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	-166.451789
Energy at 298.15K	-166.452991
HF Energy	-166.451789
Nuclear repulsion energy	49.057397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4073	3871	63.51
2	A₁	758	721	3.95
3	A₁	582	553	194.95
4	A₁	299	284	8.17
5	A₂	74	71	0.00
6	B₁	337	320	65.24
7	B₂	4071	3869	163.11
8	B₂	1580	1502	379.74
9	B₂	466	443	318.21

Atom	y (Å)	z (Å)
Be1	0.000	0.010
O2	1.422	0.076
O3	-1.422	0.076
H4	2.063	-0.630
H5	-2.063	-0.630

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.1597	2.1597
O2	1.4231		2.8432	0.9537	3.5550
O3	1.4231	2.8432		3.5550	0.9537
H4	2.1597	0.9537	3.5550		4.1250
H5	2.1597	3.5550	0.9537	4.1250

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)

	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	-166.452802
Energy at 298.15K	-166.454202
HF Energy	-166.452802
Nuclear repulsion energy	49.027598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4035	3835	30.53
2	A	753	715	0.75
3	A	546	519	112.54
4	A	291	277	26.11
5	A	224	213	145.44
6	B	4033	3833	176.36
7	B	1576	1498	369.97
8	B	544	517	365.57
9	B	280	266	92.52

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.014
O2	0.000	1.425	-0.053
O3	0.000	-1.425	-0.053
H4	0.567	2.006	0.451
H5	-0.567	-2.006	0.451

	Be1	O2	O3	H4	H5
Be1		1.4254	1.4254	2.1354	2.1354
O2	1.4254		2.8497	0.9553	3.5133
O3	1.4254	2.8497		3.5133	0.9553
H4	2.1354	0.9553	3.5133		4.1684
H5	2.1354	3.5133	0.9553	4.1684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.573		Be1	O3	H5	129.573
O2	Be1	O3	174.698

Number	Element	Mulliken
1	Be	0.365
2	O	-0.510
3	O	-0.510
4	H	0.328
5	H	0.328

	x	y	z	Total
	0.000	0.000	-2.636	2.636
CHELPG
AIM
ESP

<r²>	50.944
(<r²>)^1/2	7.138

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)

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