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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	-166.588182
Energy at 298.15K
HF Energy	-166.588182
Nuclear repulsion energy	48.934070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4017	3870	44.56
2	A₁	750	723	2.91
3	A₁	511	492	278.67
4	A₁	328	316	0.18
5	A₂	200i	193i	0.00
6	B₁	385	371	57.07
7	B₂	4015	3868	223.36
8	B₂	1584	1526	459.21
9	B₂	380	366	278.98

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.423	0.068
O3	-1.423	0.068
H4	2.158	-0.536
H5	-2.158	-0.536

	Be1	O2	O3	H4	H5
Be1		1.4245	1.4245	2.2219	2.2219
O2	1.4245		2.8451	0.9518	3.6310
O3	1.4245	2.8451		3.6310	0.9518
H4	2.2219	0.9518	3.6310		4.3155
H5	2.2219	3.6310	0.9518	4.3155

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

using model chemistry: B3LYPultrafine/TZVP

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	-166.588809
Energy at 298.15K	-166.590278
HF Energy	-166.588809
Nuclear repulsion energy	48.887373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3996	3850	21.38
2	A	744	717	0.77
3	A	514	495	148.40
4	A	351	338	12.84
5	A	200	193	183.37
6	B	3994	3848	218.86
7	B	1579	1521	445.94
8	B	507	489	394.82
9	B	342	329	81.87

	Be1	O2	O3	H4	H5
Be1		1.4272	1.4272	2.2001	2.2001
O2	1.4272		2.8527	0.9531	3.5945
O3	1.4272	2.8527		3.5945	0.9531
H4	2.2001	0.9531	3.5945		4.3329
H5	2.2001	3.5945	0.9531	4.3329

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	137.576		Be1	O3	H5	137.576
O2	Be1	O3	174.009

Number	Element	Mulliken
1	Be	0.606
2	O	-0.606
3	O	-0.606
4	H	0.303
5	H	0.303

	x	y	z	Total
	0.000	0.000	-2.458	2.458
CHELPG
AIM
ESP

<r²>	51.887
(<r²>)^1/2	7.203

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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