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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	-166.252095
Energy at 298.15K
HF Energy	-165.722212
Nuclear repulsion energy	48.674339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4021	3826	53.39
2	A₁	732	697	7.54
3	A₁	604	575	159.72
4	A₁	295	280	13.71
5	A₂	204i	195i	0.00
6	B₁	343	326	55.29
7	B₂	4019	3824	178.59
8	B₂	1510	1437	384.30
9	B₂	497	473	279.18

Atom	y (Å)	z (Å)
Be1	0.000	-0.013
O2	1.436	0.081
O3	-1.436	0.081
H4	2.074	-0.624
H5	-2.074	-0.624

	Be1	O2	O3	H4	H5
Be1		1.4391	1.4391	2.1625	2.1625
O2	1.4391		2.8721	0.9514	3.5806
O3	1.4391	2.8721		3.5806	0.9514
H4	2.1625	0.9514	3.5806		4.1488
H5	2.1625	3.5806	0.9514	4.1488

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

using model chemistry: MP2/Def2TZVPP

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	-166.252871
Energy at 298.15K	-166.254340
HF Energy	-165.722901
Nuclear repulsion energy	48.656139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4008	3813	25.19
2	A	727	692	2.29
3	A	593	565	80.51
4	A	311	296	33.48
5	A	197	187	137.51
6	B	4006	3812	193.23
7	B	1510	1437	376.32
8	B	587	559	332.98
9	B	304	289	73.20

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.006
O2	0.000	1.439	-0.056
O3	0.000	-1.439	-0.056
H4	0.569	2.024	0.435
H5	-0.569	-2.024	0.435

	Be1	O2	O3	H4	H5
Be1		1.4405	1.4405	2.1461	2.1461
O2	1.4405		2.8783	0.9523	3.5440
O3	1.4405	2.8783		3.5440	0.9523
H4	2.1461	0.9523	3.5440		4.2055
H5	2.1461	3.5440	0.9523	4.2055

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.384		Be1	O3	H5	128.384
O2	Be1	O3	172.483

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	126.289		Be1	O3	H5	126.289
O2	Be1	O3	175.104

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

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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