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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	-166.447361
Energy at 298.15K
HF Energy	-166.284736
Nuclear repulsion energy	49.020913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4018	4018	61.37
2	A₁	752	752	8.21
3	A₁	601	601	141.33
4	A₁	326	326	9.19
5	A₂	219i	219i	0.00
6	B₁	382	382	83.84
7	B₂	4016	4016	144.68
8	B₂	1546	1546	336.00
9	B₂	465	465	311.56

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.425	0.075
O3	-1.425	0.075
H4	2.034	-0.657
H5	-2.034	-0.657

	Be1	O2	O3	H4	H5
Be1		1.4259	1.4259	2.1466	2.1466
O2	1.4259		2.8503	0.9523	3.5358
O3	1.4259	2.8503		3.5358	0.9523
H4	2.1466	0.9523	3.5358		4.0680
H5	2.1466	3.5358	0.9523	4.0680

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	-166.448099
Energy at 298.15K
HF Energy	-166.285288
Nuclear repulsion energy	49.003425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4000	4000	38.06
2	A	747	747	3.62
3	A	593	593	93.16
4	A	336	336	25.32
5	A	247	247	108.91
6	B	3998	3998	153.73
7	B	1544	1544	330.43
8	B	566	566	324.97
9	B	332	332	100.98

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.034
O2	0.000	1.427	-0.057
O3	0.000	-1.427	-0.057
H4	0.504	1.992	0.523
H5	-0.504	-1.992	0.523

	Be1	O2	O3	H4	H5
Be1		1.4275	1.4275	2.1289	2.1289
O2	1.4275		2.8545	0.9535	3.5045
O3	1.4275	2.8545		3.5045	0.9535
H4	2.1289	0.9535	3.5045		4.1093
H5	2.1289	3.5045	0.9535	4.1093

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.885		Be1	O3	H5	127.885
O2	Be1	O3	176.292

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.622		Be1	O3	H5	125.622
O2	Be1	O3	178.165

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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