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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	-166.468499
Energy at 298.15K
HF Energy	-166.468499
Nuclear repulsion energy	48.984010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4096	3900	70.13
2	A₁	755	719	2.64
3	A₁	497	473	291.46
4	A₁	284	270	4.74
5	A₂	236i	225i	0.00
6	B₁	391	373	89.46
7	B₂	4094	3898	251.64
8	B₂	1565	1490	483.62
9	B₂	322	306	269.87

Atom	y (Å)	z (Å)
Be1	0.000	0.004
O2	1.421	0.066
O3	-1.421	0.066
H4	2.156	-0.539
H5	-2.156	-0.539

	Be1	O2	O3	H4	H5
Be1		1.4223	1.4223	2.2229	2.2229
O2	1.4223		2.8418	0.9521	3.6274
O3	1.4223	2.8418		3.6274	0.9521
H4	2.2229	0.9521	3.6274		4.3112
H5	2.2229	3.6274	0.9521	4.3112

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

using model chemistry: M06-2X/6-31+G**

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	-166.469206
Energy at 298.15K	-166.470708
HF Energy	-166.469206
Nuclear repulsion energy	48.958718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4089	3894	27.42
2	A	750	715	0.42
3	A	482	459	114.75
4	A	342	326	102.68
5	A	294	280	172.68
6	B	4087	3891	276.20
7	B	1562	1487	473.54
8	B	489	466	376.90
9	B	310	295	122.20

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.005
O2	0.000	1.423	-0.042
O3	0.000	-1.423	-0.042
H4	0.532	2.112	0.346
H5	-0.532	-2.112	0.346

	Be1	O2	O3	H4	H5
Be1		1.4240	1.4240	2.2062	2.2062
O2	1.4240		2.8470	0.9530	3.5965
O3	1.4240	2.8470		3.5965	0.9530
H4	2.2062	0.9530	3.5965		4.3562
H5	2.2062	3.5965	0.9530	4.3562

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.976		Be1	O3	H5	137.976
O2	Be1	O3	174.945

Number	Element	Mulliken
1	Be	1.009
2	O	-0.890
3	O	-0.890
4	H	0.385
5	H	0.385

	x	y	z	Total
	0.000	0.000	-2.462	2.462
CHELPG
AIM
ESP

<r²>	51.769
(<r²>)^1/2	7.195

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

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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