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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	-166.209770
Energy at 298.15K
HF Energy	-165.720927
Nuclear repulsion energy	49.188166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4162	3856	66.87
2	A₁	767	710	8.85
3	A₁	591	548	181.15
4	A₁	306	283	15.44
5	A₂	201i	186i	0.00
6	B₁	354	328	91.75
7	B₂	4158	3853	173.26
8	B₂	1578	1462	397.78
9	B₂	480	445	289.09

Atom	y (Å)	z (Å)
Be1	0.000	0.013
O2	1.421	0.074
O3	-1.421	0.074
H4	2.065	-0.614
H5	-2.065	-0.614

	Be1	O2	O3	H4	H5
Be1		1.4222	1.4222	2.1581	2.1581
O2	1.4222		2.8419	0.9423	3.5532
O3	1.4222	2.8419		3.5532	0.9423
H4	2.1581	0.9423	3.5532		4.1301
H5	2.1581	3.5532	0.9423	4.1301

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

using model chemistry: CID/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	-166.210402
Energy at 298.15K	-166.211921
HF Energy	-165.721455
Nuclear repulsion energy	49.170577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4149	3844	36.81
2	A	762	706	3.65
3	A	585	542	108.20
4	A	320	296	42.21
5	A	210	194	118.11
6	B	4145	3841	190.79
7	B	1577	1461	390.98
8	B	569	528	352.33
9	B	315	292	91.04

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.018
O2	0.000	1.423	-0.053
O3	0.000	-1.423	-0.053
H4	0.513	2.024	0.463
H5	-0.513	-2.024	0.463

	Be1	O2	O3	H4	H5
Be1		1.4237	1.4237	2.1423	2.1423
O2	1.4237		2.8465	0.9432	3.5228
O3	1.4237	2.8465		3.5228	0.9432
H4	2.1423	0.9432	3.5228		4.1752
H5	2.1423	3.5228	0.9432	4.1752

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.668		Be1	O3	H5	130.668
O2	Be1	O3	175.094

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.532		Be1	O3	H5	128.532
O2	Be1	O3	177.185

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

using model chemistry: CID/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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