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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	-166.324502
Energy at 298.15K
HF Energy	-166.324502
Nuclear repulsion energy	48.351458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3832	3810	57.57
2	A₁	724	719	15.11
3	A₁	621	617	98.24
4	A₁	286	284	9.82
5	A₂	217i	216i	0.00
6	B₁	327	325	44.84
7	B₂	3830	3808	117.04
8	B₂	1508	1499	252.98
9	B₂	504	501	271.46

Atom	y (Å)	z (Å)
Be1	0.000	0.012
O2	1.445	0.083
O3	-1.445	0.083
H4	2.032	-0.687
H5	-2.032	-0.687

	Be1	O2	O3	H4	H5
Be1		1.4468	1.4468	2.1486	2.1486
O2	1.4468		2.8903	0.9679	3.5609
O3	1.4468	2.8903		3.5609	0.9679
H4	2.1486	0.9679	3.5609		4.0631
H5	2.1486	3.5609	0.9679	4.0631

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

using model chemistry: PBEPBE/cc-pVDZ

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	-166.325269
Energy at 298.15K	-166.326798
HF Energy	-166.325269
Nuclear repulsion energy	48.318274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3808	3785	38.57
2	A	718	714	8.53
3	A	623	619	60.30
4	A	292	290	4.78
5	A	253	252	93.59
6	B	3806	3784	119.89
7	B	1503	1495	245.86
8	B	597	593	279.55
9	B	289	287	71.02

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.032
O2	0.000	1.449	-0.063
O3	0.000	-1.449	-0.063
H4	0.518	1.972	0.568
H5	-0.518	-1.972	0.568

	Be1	O2	O3	H4	H5
Be1		1.4492	1.4492	2.1256	2.1256
O2	1.4492		2.8977	0.9696	3.5172
O3	1.4492	2.8977		3.5172	0.9696
H4	2.1256	0.9696	3.5172		4.0785
H5	2.1256	3.5172	0.9696	4.0785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.503		Be1	O3	H5	124.503
O2	Be1	O3	174.425

Number	Element	Mulliken
1	Be	0.002
2	O	-0.155
3	O	-0.155
4	H	0.154
5	H	0.154

	x	y	z	Total
	0.000	0.000	-2.444	2.444
CHELPG
AIM
ESP

<r²>	52.362
(<r²>)^1/2	7.236

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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