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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	-166.170652
Energy at 298.15K
HF Energy	-165.697550
Nuclear repulsion energy	48.818153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	4002	3881
2	A₁	746	723
3	A₁	665	644
4	A₁	333	323
5	A₂	234i	227i
6	B₁	380	368
7	B₂	4000	3879
8	B₂	1534	1488
9	B₂	528	512

Atom	y (Å)	z (Å)
Be1	0.000	0.027
O2	1.435	0.081
O3	-1.435	0.081
H4	1.982	-0.701
H5	-1.982	-0.701

	Be1	O2	O3	H4	H5
Be1		1.4356	1.4356	2.1115	2.1115
O2	1.4356		2.8693	0.9546	3.5048
O3	1.4356	2.8693		3.5048	0.9546
H4	2.1115	0.9546	3.5048		3.9634
H5	2.1115	3.5048	0.9546	3.9634

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

using model chemistry: MP4/6-311G**

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	-166.171626
Energy at 298.15K	-166.173316
HF Energy	-165.697969
Nuclear repulsion energy	48.806622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3984	3863
2	A	738	716
3	A	657	637
4	A	340	330
5	A	256	248
6	B	3982	3861
7	B	1533	1487
8	B	626	607
9	B	336	326

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.437	-0.060
O3	0.000	-1.437	-0.060
H4	0.537	1.934	0.554
H5	-0.537	-1.934	0.554

	Be1	O2	O3	H4	H5
Be1		1.4371	1.4371	2.0919	2.0919
O2	1.4371		2.8738	0.9558	3.4682
O3	1.4371	2.8738		3.4682	0.9558
H4	2.0919	0.9558	3.4682		4.0141
H5	2.0919	3.4682	0.9558	4.0141

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	122.833		Be1	O3	H5	122.833
O2	Be1	O3	175.737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	120.574		Be1	O3	H5	120.574
O2	Be1	O3	178.009

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

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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