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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	-166.505249
Energy at 298.15K
HF Energy	-166.505249
Nuclear repulsion energy	49.141039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4056	3894	68.30
2	A₁	753	723	8.42
3	A₁	571	548	161.13
4	A₁	315	303	7.30
5	A₂	200i	192i	0.00
6	B₁	376	361	97.06
7	B₂	4053	3892	155.00
8	B₂	1548	1486	360.65
9	B₂	442	424	302.97

Atom	y (Å)	z (Å)
Be1	0.000	0.035
O2	1.421	0.071
O3	-1.421	0.071
H4	2.052	-0.638
H5	-2.052	-0.638

	Be1	O2	O3	H4	H5
Be1		1.4214	1.4214	2.1598	2.1598
O2	1.4214		2.8419	0.9492	3.5448
O3	1.4214	2.8419		3.5448	0.9492
H4	2.1598	0.9492	3.5448		4.1045
H5	2.1598	3.5448	0.9492	4.1045

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

using model chemistry: B1B95/6-311G**

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	-166.505837
Energy at 298.15K	-166.507364
HF Energy	-166.505837
Nuclear repulsion energy	49.119221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4038	3877	42.58
2	A	748	718	3.90
3	A	565	542	108.86
4	A	326	313	30.69
5	A	233	223	100.78
6	B	4036	3875	165.11
7	B	1545	1483	353.95
8	B	539	518	329.42
9	B	324	311	103.77

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.037
O2	0.000	1.423	-0.055
O3	0.000	-1.423	-0.055
H4	0.484	2.014	0.511
H5	-0.484	-2.014	0.511

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.1420	2.1420
O2	1.4231		2.8460	0.9503	3.5163
O3	1.4231	2.8460		3.5163	0.9503
H4	2.1420	0.9503	3.5163		4.1416
H5	2.1420	3.5163	0.9503	4.1416

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.248		Be1	O3	H5	130.248
O2	Be1	O3	177.120

Number	Element	Mulliken
1	Be	0.388
2	O	-0.469
3	O	-0.469
4	H	0.275
5	H	0.275

	x	y	z	Total
	0.000	0.000	-2.477	2.477
CHELPG
AIM
ESP

<r²>	51.125
(<r²>)^1/2	7.150

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

using model chemistry: B1B95/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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