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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	-166.378540
Energy at 298.15K
HF Energy	-166.378540
Nuclear repulsion energy	49.113537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4030	3867	42.43
2	A₁	758	728	10.76
3	A₁	565	543	191.03
4	A₁	321	308	4.18
5	A₂	212i	204i	0.00
6	B₁	384	369	102.59
7	B₂	4028	3865	134.58
8	B₂	1556	1493	356.83
9	B₂	445	427	336.87

Atom	y (Å)	z (Å)
Be1	0.000	0.036
O2	1.421	0.069
O3	-1.421	0.069
H4	2.073	-0.622
H5	-2.073	-0.622

	Be1	O2	O3	H4	H5
Be1		1.4212	1.4212	2.1749	2.1749
O2	1.4212		2.8415	0.9500	3.5616
O3	1.4212	2.8415		3.5616	0.9500
H4	2.1749	0.9500	3.5616		4.1464
H5	2.1749	3.5616	0.9500	4.1464

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

using model chemistry: HSEh1PBE/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	-166.379245
Energy at 298.15K	-166.380780
HF Energy	-166.379245
Nuclear repulsion energy	49.089425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4012	3850	24.34
2	A	753	723	4.76
3	A	560	537	115.80
4	A	337	323	39.24
5	A	229	220	134.56
6	B	4010	3848	139.49
7	B	1555	1492	351.41
8	B	546	524	378.66
9	B	330	316	108.54

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.036
O2	0.000	1.423	-0.051
O3	0.000	-1.423	-0.051
H4	0.499	2.036	0.478
H5	-0.499	-2.036	0.478

	Be1	O2	O3	H4	H5
Be1		1.4228	1.4228	2.1585	2.1585
O2	1.4228		2.8455	0.9511	3.5347
O3	1.4228	2.8455		3.5347	0.9511
H4	2.1585	0.9511	3.5347		4.1930
H5	2.1585	3.5347	0.9511	4.1930

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.034		Be1	O3	H5	132.034
O2	Be1	O3	177.316

Number	Element	Mulliken
1	Be	0.516
2	O	-0.690
3	O	-0.690
4	H	0.432
5	H	0.432

	x	y	z	Total
	0.000	0.000	-2.629	2.629
CHELPG
AIM
ESP

<r²>	51.210
(<r²>)^1/2	7.156

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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