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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	-166.447365
Energy at 298.15K
HF Energy	-166.284751
Nuclear repulsion energy	49.023758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4019	4019	61.26
2	A₁	753	753	8.07
3	A₁	599	599	142.66
4	A₁	327	327	8.92
5	A₂	220i	220i	0.00
6	B₁	382	382	83.59
7	B₂	4016	4016	145.78
8	B₂	1547	1547	336.55
9	B₂	463	463	311.26

Atom	y (Å)	z (Å)
Be1	0.000	0.028
O2	1.425	0.075
O3	-1.425	0.075
H4	2.036	-0.656
H5	-2.036	-0.656

	Be1	O2	O3	H4	H5
Be1		1.4257	1.4257	2.1478	2.1478
O2	1.4257		2.8499	0.9523	3.5371
O3	1.4257	2.8499		3.5371	0.9523
H4	2.1478	0.9523	3.5371		4.0718
H5	2.1478	3.5371	0.9523	4.0718

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

using model chemistry: B2PLYP=FULL/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	-166.448103
Energy at 298.15K	-166.449705
HF Energy	-166.285293
Nuclear repulsion energy	49.003536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4000	4000	38.21
2	A	747	747	3.64
3	A	593	593	93.55
4	A	336	336	25.05
5	A	247	247	108.25
6	B	3998	3998	153.62
7	B	1545	1545	330.40
8	B	565	565	324.62
9	B	333	333	101.29

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	0.502	1.992	0.524
H5	-0.502	-1.992	0.524

	Be1	O2	O3	H4	H5
Be1		1.4274	1.4274	2.1289	2.1289
O2	1.4274		2.8545	0.9535	3.5045
O3	1.4274	2.8545		3.5045	0.9535
H4	2.1289	0.9535	3.5045		4.1087
H5	2.1289	3.5045	0.9535	4.1087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.045		Be1	O3	H5	128.045
O2	Be1	O3	176.275

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.624		Be1	O3	H5	125.624
O2	Be1	O3	178.167

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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