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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	-166.396597
Energy at 298.15K
HF Energy	-166.396597
Nuclear repulsion energy	49.087378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4037	3880	56.44
2	A₁	755	726	7.33
3	A₁	586	563	158.84
4	A₁	307	295	11.97
5	A₂	186i	179i	0.00
6	B₁	345	331	68.42
7	B₂	4035	3878	160.55
8	B₂	1553	1493	363.94
9	B₂	480	462	279.24

Atom	y (Å)	z (Å)
Be1	0.000	0.009
O2	1.422	0.075
O3	-1.422	0.075
H4	2.068	-0.621
H5	-2.068	-0.621

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.1616	2.1616
O2	1.4231		2.8431	0.9501	3.5583
O3	1.4231	2.8431		3.5583	0.9501
H4	2.1616	0.9501	3.5583		4.1358
H5	2.1616	3.5583	0.9501	4.1358

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-166.397203
Energy at 298.15K	-166.398700
HF Energy	-166.397203
Nuclear repulsion energy	49.065568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4021	3864	33.29
2	A	750	721	3.20
3	A	581	558	98.74
4	A	314	301	28.78
5	A	210	202	101.24
6	B	4019	3862	169.49
7	B	1552	1491	356.01
8	B	562	540	325.85
9	B	313	301	76.67

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.015
O2	0.000	1.424	-0.057
O3	0.000	-1.424	-0.057
H4	0.501	2.025	0.484
H5	-0.501	-2.025	0.484

	Be1	O2	O3	H4	H5
Be1		1.4247	1.4247	2.1448	2.1448
O2	1.4247		2.8482	0.9511	3.5270
O3	1.4247	2.8482		3.5270	0.9511
H4	2.1448	0.9511	3.5270		4.1721
H5	2.1448	3.5270	0.9511	4.1721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.171		Be1	O3	H5	130.171
O2	Be1	O3	174.611

Number	Element	Mulliken
1	Be	0.235
2	O	-0.318
3	O	-0.318
4	H	0.201
5	H	0.201

	x	y	z	Total
	0.000	0.000	-2.354	2.354
CHELPG
AIM
ESP

<r²>	51.336
(<r²>)^1/2	7.165

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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