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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	-166.505565
Energy at 298.15K
HF Energy	-166.505565
Nuclear repulsion energy	48.557466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3934	3880	37.63
2	A₁	720	710	7.31
3	A₁	588	580	150.29
4	A₁	292	288	10.62
5	A₂	198i	196i	0.00
6	B₁	335	331	45.86
7	B₂	3932	3878	141.91
8	B₂	1482	1462	373.99
9	B₂	490	483	259.79

Atom	y (Å)	z (Å)
Be1	0.000	-0.011
O2	1.439	0.080
O3	-1.439	0.080
H4	2.093	-0.615
H5	-2.093	-0.615

	Be1	O2	O3	H4	H5
Be1		1.4415	1.4415	2.1782	2.1782
O2	1.4415		2.8773	0.9545	3.5992
O3	1.4415	2.8773		3.5992	0.9545
H4	2.1782	0.9545	3.5992		4.1854
H5	2.1782	3.5992	0.9545	4.1854

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

using model chemistry: B97D3/Def2TZVPP

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	-166.506231
Energy at 298.15K	-166.507673
HF Energy	-166.506231
Nuclear repulsion energy	48.531978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3862	19.19
2	A	715	705	2.65
3	A	580	572	80.07
4	A	305	301	28.37
5	A	199	196	112.28
6	B	3915	3861	147.06
7	B	1482	1461	365.13
8	B	572	565	308.97
9	B	304	299	63.09

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.004
O2	0.000	1.442	-0.057
O3	0.000	-1.442	-0.057
H4	0.543	2.047	0.445
H5	-0.543	-2.047	0.445

	Be1	O2	O3	H4	H5
Be1		1.4430	1.4430	2.1631	2.1631
O2	1.4430		2.8835	0.9555	3.5662
O3	1.4430	2.8835		3.5662	0.9555
H4	2.1631	0.9555	3.5662		4.2356
H5	2.1631	3.5662	0.9555	4.2356

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.639		Be1	O3	H5	129.639
O2	Be1	O3	172.768

Number	Element	Mulliken
1	Be	0.322
2	O	-0.316
3	O	-0.316
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.000	0.000	-2.321	2.321
CHELPG
AIM
ESP

<r²>	52.436
(<r²>)^1/2	7.241

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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