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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	-166.211791
Energy at 298.15K
HF Energy	-165.720888
Nuclear repulsion energy	49.166499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4152	3861	65.14
2	A₁	765	711	8.82
3	A₁	594	552	177.50
4	A₁	306	284	15.80
5	A₂	201i	187i	0.00
6	B₁	353	328	89.81
7	B₂	4149	3857	169.37
8	B₂	1575	1465	393.31
9	B₂	483	449	289.35

Atom	y (Å)	z (Å)
Be1	0.000	0.012
O2	1.422	0.074
O3	-1.422	0.074
H4	2.063	-0.617
H5	-2.063	-0.617

	Be1	O2	O3	H4	H5
Be1		1.4230	1.4230	2.1569	2.1569
O2	1.4230		2.8432	0.9428	3.5526
O3	1.4230	2.8432		3.5526	0.9428
H4	2.1569	0.9428	3.5526		4.1264
H5	2.1569	3.5526	0.9428	4.1264

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

using model chemistry: CISD/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	-166.212436
Energy at 298.15K	-166.213959
HF Energy	-165.721415
Nuclear repulsion energy	49.150793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4139	3848	35.72
2	A	761	707	3.58
3	A	587	546	105.48
4	A	319	297	42.27
5	A	211	196	117.68
6	B	4135	3845	186.13
7	B	1575	1464	386.53
8	B	572	532	350.40
9	B	315	293	90.25

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.018
O2	0.000	1.424	-0.054
O3	0.000	-1.424	-0.054
H4	0.516	2.021	0.464
H5	-0.516	-2.021	0.464

	Be1	O2	O3	H4	H5
Be1		1.4243	1.4243	2.1408	2.1408
O2	1.4243		2.8478	0.9437	3.5217
O3	1.4243	2.8478		3.5217	0.9437
H4	2.1408	0.9437	3.5217		4.1720
H5	2.1408	3.5217	0.9437	4.1720

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.380		Be1	O3	H5	130.380
O2	Be1	O3	174.999

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.237		Be1	O3	H5	128.237
O2	Be1	O3	177.111

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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