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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	-166.260884
Energy at 298.15K
HF Energy	-165.720299
Nuclear repulsion energy	48.927370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4044	3806	51.94
2	A₁	752	708	9.58
3	A₁	602	567	154.09
4	A₁	302	285	16.96
5	A₂	213i	200i	0.00
6	B₁	346	326	74.89
7	B₂	4041	3804	145.80
8	B₂	1549	1458	362.74
9	B₂	493	464	288.57

Atom	y (Å)	z (Å)
Be1	0.000	0.006
O2	1.428	0.078
O3	-1.428	0.078
H4	2.057	-0.634
H5	-2.057	-0.634

	Be1	O2	O3	H4	H5
Be1		1.4301	1.4301	2.1545	2.1545
O2	1.4301		2.8566	0.9497	3.5575
O3	1.4301	2.8566		3.5575	0.9497
H4	2.1545	0.9497	3.5575		4.1146
H5	2.1545	3.5575	0.9497	4.1146

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

using model chemistry: CCSD/cc-pVTZ

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	-166.261643
Energy at 298.15K	-166.263178
HF Energy	-165.720814
Nuclear repulsion energy	48.909388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4028	3791	28.86
2	A	747	703	4.01
3	A	597	562	89.74
4	A	314	296	37.28
5	A	223	210	112.63
6	B	4026	3789	156.55
7	B	1549	1458	355.71
8	B	582	548	334.64
9	B	310	292	84.83

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.015
O2	0.000	1.431	-0.056
O3	0.000	-1.431	-0.056
H4	0.530	2.011	0.479
H5	-0.530	-2.011	0.479

	Be1	O2	O3	H4	H5
Be1		1.4315	1.4315	2.1375	2.1375
O2	1.4315		2.8618	0.9507	3.5233
O3	1.4315	2.8618		3.5233	0.9507
H4	2.1375	0.9507	3.5233		4.1592
H5	2.1375	3.5233	0.9507	4.1592

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.608		Be1	O3	H5	128.608
O2	Be1	O3	174.254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.415		Be1	O3	H5	126.415
O2	Be1	O3	176.718

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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