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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	-166.471594
Energy at 298.15K
HF Energy	-166.471594
Nuclear repulsion energy	48.654446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4030	3839	78.64
2	A₁	744	709	10.95
3	A₁	604	575	145.74
4	A₁	288	274	12.76
5	A₂	192i	183i	0.00
6	B₁	342	326	83.37
7	B₂	4027	3836	146.29
8	B₂	1567	1492	327.48
9	B₂	482	459	279.41

Atom	y (Å)	z (Å)
Be1	0.000	0.027
O2	1.438	0.075
O3	-1.438	0.075
H4	2.051	-0.657
H5	-2.051	-0.657

	Be1	O2	O3	H4	H5
Be1		1.4384	1.4384	2.1618	2.1618
O2	1.4384		2.8751	0.9549	3.5644
O3	1.4384	2.8751		3.5644	0.9549
H4	2.1618	0.9549	3.5644		4.1017
H5	2.1618	3.5644	0.9549	4.1017

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

using model chemistry: wB97X-D/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	-166.472111
Energy at 298.15K	-166.473615
HF Energy	-166.472111
Nuclear repulsion energy	48.627473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4014	3824	51.09
2	A	738	703	6.05
3	A	604	576	95.97
4	A	298	283	24.18
5	A	230	219	98.44
6	B	4012	3822	161.57
7	B	1557	1484	321.36
8	B	577	550	315.58
9	B	299	284	91.13

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.037
O2	0.000	1.440	-0.058
O3	0.000	-1.440	-0.058
H4	0.494	2.006	0.534
H5	-0.494	-2.006	0.534

	Be1	O2	O3	H4	H5
Be1		1.4403	1.4403	2.1434	2.1434
O2	1.4403		2.8804	0.9561	3.5314
O3	1.4403	2.8804		3.5314	0.9561
H4	2.1434	0.9561	3.5314		4.1319
H5	2.1434	3.5314	0.9561	4.1319

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.041		Be1	O3	H5	128.041
O2	Be1	O3	176.166

Number	Element	Mulliken
1	Be	0.132
2	O	-0.226
3	O	-0.226
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	-2.465	2.465
CHELPG
AIM
ESP

<r²>	51.958
(<r²>)^1/2	7.208

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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