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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	-166.498536
Energy at 298.15K
HF Energy	-166.308291
Nuclear repulsion energy	48.928200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4015	4015	49.52
2	A₁	742	742	5.49
3	A₁	584	584	173.07
4	A₁	297	297	9.24
5	A₂	209i	209i	0.00
6	B₁	344	344	52.97
7	B₂	4012	4012	177.80
8	B₂	1528	1528	396.99
9	B₂	477	477	275.14

Atom	y (Å)	z (Å)
Be1	0.000	-0.011
O2	1.426	0.078
O3	-1.426	0.078
H4	2.090	-0.602
H5	-2.090	-0.602

	Be1	O2	O3	H4	H5
Be1		1.4288	1.4288	2.1717	2.1717
O2	1.4288		2.8520	0.9503	3.5809
O3	1.4288	2.8520		3.5809	0.9503
H4	2.1717	0.9503	3.5809		4.1794
H5	2.1717	3.5809	0.9503	4.1794

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

using model chemistry: B2PLYP=FULL/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	-166.499309
Energy at 298.15K	-166.500774
HF Energy	-166.309005
Nuclear repulsion energy	48.910998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4000	4000	22.82
2	A	738	738	1.59
3	A	576	576	86.83
4	A	313	313	31.82
5	A	201	201	137.67
6	B	3998	3998	189.34
7	B	1529	1529	388.13
8	B	571	571	338.50
9	B	306	306	69.00

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.006
O2	0.000	1.429	-0.054
O3	0.000	-1.429	-0.054
H4	0.555	2.042	0.416
H5	-0.555	-2.042	0.416

	Be1	O2	O3	H4	H5
Be1		1.4301	1.4301	2.1556	2.1556
O2	1.4301		2.8576	0.9513	3.5463
O3	1.4301	2.8576		3.5463	0.9513
H4	2.1556	0.9513	3.5463		4.2325
H5	2.1556	3.5463	0.9513	4.2325

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.727		Be1	O3	H5	130.727
O2	Be1	O3	172.858

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.583		Be1	O3	H5	128.583
O2	Be1	O3	175.226

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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