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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	-166.541397
Energy at 298.15K
HF Energy	-166.541397
Nuclear repulsion energy	48.889368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4033	3889	54.12
2	A₁	743	716	2.81
3	A₁	502	484	277.15
4	A₁	294	284	1.04
5	A₂	191i	185i	0.00
6	B₁	382	369	78.23
7	B₂	4031	3887	217.66
8	B₂	1538	1483	473.21
9	B₂	349	337	256.72

Atom	y (Å)	z (Å)
Be1	0.000	-0.003
O2	1.423	0.068
O3	-1.423	0.068
H4	2.161	-0.537
H5	-2.161	-0.537

	Be1	O2	O3	H4	H5
Be1		1.4251	1.4251	2.2262	2.2262
O2	1.4251		2.8467	0.9540	3.6353
O3	1.4251	2.8467		3.6353	0.9540
H4	2.2262	0.9540	3.6353		4.3225
H5	2.2262	3.6353	0.9540	4.3225

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

using model chemistry: B3LYP/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	-166.542001
Energy at 298.15K	-166.543326
HF Energy	-166.542001
Nuclear repulsion energy	48.847817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4016	3872	23.49
2	A	738	711	0.69
3	A	484	467	146.80
4	A	325	314	15.65
5	A	181	174	201.52
6	B	4014	3870	227.56
7	B	1534	1479	462.79
8	B	493	476	357.55
9	B	307	296	115.08

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.004
O2	0.000	1.427	-0.044
O3	0.000	-1.427	-0.044
H4	0.528	2.112	0.361
H5	-0.528	-2.112	0.361

	Be1	O2	O3	H4	H5
Be1		1.4274	1.4274	2.2076	2.2076
O2	1.4274		2.8537	0.9552	3.6012
O3	1.4274	2.8537		3.6012	0.9552
H4	2.2076	0.9552	3.6012		4.3546
H5	2.2076	3.6012	0.9552	4.3546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.816		Be1	O3	H5	137.816
O2	Be1	O3	174.303

Number	Element	Mulliken
1	Be	1.042
2	O	-0.891
3	O	-0.891
4	H	0.370
5	H	0.370

	x	y	z	Total
	0.000	0.000	-2.446	2.446
CHELPG
AIM
ESP

<r²>	52.097
(<r²>)^1/2	7.218

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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