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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

	hartrees
Energy at 0K	-166.304161
Energy at 298.15K	-166.298984
HF Energy	-165.627118
Nuclear repulsion energy	49.188000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4232	4232	73.41
2	A₁	756	756	10.46
3	A₁	591	591	251.32
4	A₁	306	306	4.99
5	A₂	205i	205i	0.00
6	B₁	394	394	144.34
7	B₂	4229	4229	157.00
8	B₂	1557	1557	425.64
9	B₂	456	456	351.14

Atom	y (Å)	z (Å)
Be1	0.000	0.038
O2	1.424	0.068
O3	-1.424	0.068
H4	2.057	-0.622
H5	-2.057	-0.622

	Be1	O2	O3	H4	H5
Be1		1.4243	1.4243	2.1598	2.1598
O2	1.4243		2.8480	0.9362	3.5483
O3	1.4243	2.8480		3.5483	0.9362
H4	2.1598	0.9362	3.5483		4.1130
H5	2.1598	3.5483	0.9362	4.1130

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

using model chemistry: CBS-Q

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	-166.303695
Energy at 298.15K	-166.305416
HF Energy	-165.627864
Nuclear repulsion energy	49.175371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4220	4220	33.87
2	A	751	751	2.46
3	A	576	576	143.53
4	A	342	342	66.83
5	A	193	193	174.13
6	B	4218	4218	187.02
7	B	1558	1558	421.66
8	B	572	572	441.13
9	B	327	327	122.48

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.030
O2	0.000	1.425	-0.046
O3	0.000	-1.425	-0.046
H4	0.538	2.027	0.429
H5	-0.538	-2.027	0.429

	Be1	O2	O3	H4	H5
Be1		1.4254	1.4254	2.1469	2.1469
O2	1.4254		2.8507	0.9369	3.5261
O3	1.4254	2.8507		3.5261	0.9369
H4	2.1469	0.9369	3.5261		4.1942
H5	2.1469	3.5261	0.9369	4.1942

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.281		Be1	O3	H5	131.281
O2	Be1	O3	177.561

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.512		Be1	O3	H5	129.512
O2	Be1	O3	178.731

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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