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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	-166.395542
Energy at 298.15K
HF Energy	-166.395542
Nuclear repulsion energy	48.640500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3901	3901	40.40
2	A₁	726	726	5.97
3	A₁	582	582	147.45
4	A₁	290	290	8.24
5	A₂	212i	212i	0.00
6	B₁	334	334	39.17
7	B₂	3898	3898	150.10
8	B₂	1494	1494	360.62
9	B₂	480	480	263.49

Atom	y (Å)	z (Å)
Be1	0.000	-0.015
O2	1.433	0.081
O3	-1.433	0.081
H4	2.090	-0.619
H5	-2.090	-0.619

	Be1	O2	O3	H4	H5
Be1		1.4366	1.4366	2.1758	2.1758
O2	1.4366		2.8668	0.9596	3.5925
O3	1.4366	2.8668		3.5925	0.9596
H4	2.1758	0.9596	3.5925		4.1805
H5	2.1758	3.5925	0.9596	4.1805

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-166.396324
Energy at 298.15K	-166.397778
HF Energy	-166.396324
Nuclear repulsion energy	48.617278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3883	20.13
2	A	721	721	2.22
3	A	576	576	75.02
4	A	304	304	25.32
5	A	212	212	114.71
6	B	3881	3881	154.19
7	B	1494	1494	350.47
8	B	571	571	310.35
9	B	300	300	61.23

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.005
O2	0.000	1.437	-0.057
O3	0.000	-1.437	-0.057
H4	0.557	2.039	0.443
H5	-0.557	-2.039	0.443

	Be1	O2	O3	H4	H5
Be1		1.4381	1.4381	2.1588	2.1588
O2	1.4381		2.8735	0.9607	3.5555
O3	1.4381	2.8735		3.5555	0.9607
H4	2.1588	0.9607	3.5555		4.2278
H5	2.1588	3.5555	0.9607	4.2278

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.379		Be1	O3	H5	129.379
O2	Be1	O3	172.366

Number	Element	Mulliken
1	Be	0.222
2	O	-0.270
3	O	-0.270
4	H	0.159
5	H	0.159

	x	y	z	Total
	0.000	0.000	-2.334	2.334
CHELPG
AIM
ESP

<r²>	52.190
(<r²>)^1/2	7.224

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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