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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	-166.394550
Energy at 298.15K
HF Energy	-166.394550
Nuclear repulsion energy	48.750448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3917	3884	41.61
2	A₁	733	727	5.23
3	A₁	557	553	156.11
4	A₁	293	291	8.99
5	A₂	189i	188i	0.00
6	B₁	330	327	39.60
7	B₂	3914	3882	163.90
8	B₂	1499	1487	383.96
9	B₂	467	463	258.86

Atom	y (Å)	z (Å)
Be1	0.000	-0.019
O2	1.428	0.079
O3	-1.428	0.079
H4	2.110	-0.596
H5	-2.110	-0.596

	Be1	O2	O3	H4	H5
Be1		1.4316	1.4316	2.1876	2.1876
O2	1.4316		2.8566	0.9592	3.6022
O3	1.4316	2.8566		3.6022	0.9592
H4	2.1876	0.9592	3.6022		4.2202
H5	2.1876	3.6022	0.9592	4.2202

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-166.395196
Energy at 298.15K	-166.396604
HF Energy	-166.395196
Nuclear repulsion energy	48.720654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3867	21.23
2	A	729	723	1.90
3	A	553	549	79.44
4	A	303	301	24.04
5	A	196	195	115.64
6	B	3897	3865	167.36
7	B	1498	1486	374.59
8	B	546	541	313.32
9	B	300	298	56.13

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.009
O2	0.000	1.432	-0.057
O3	0.000	-1.432	-0.057
H4	0.535	2.061	0.434
H5	-0.535	-2.061	0.434

	Be1	O2	O3	H4	H5
Be1		1.4333	1.4333	2.1709	2.1709
O2	1.4333		2.8636	0.9603	3.5670
O3	1.4333	2.8636		3.5670	0.9603
H4	2.1709	0.9603	3.5670		4.2578
H5	2.1709	3.5670	0.9603	4.2578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.390		Be1	O3	H5	131.390
O2	Be1	O3	172.175

Number	Element	Mulliken
1	Be	-0.221
2	O	-0.088
3	O	-0.088
4	H	0.199
5	H	0.199

	x	y	z	Total
	0.000	0.000	-2.289	2.289
CHELPG
AIM
ESP

<r²>	52.232
(<r²>)^1/2	7.227

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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