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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	-166.148542
Energy at 298.15K
HF Energy	-165.705276
Nuclear repulsion energy	48.674010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4053	3841	47.67
2	A₁	741	702	4.83
3	A₁	555	526	274.09
4	A₁	330	312	2.04
5	A₂	241i	228i	0.00
6	B₁	379	359	62.43
7	B₂	4050	3839	224.64
8	B₂	1566	1485	441.05
9	B₂	430	408	302.41

Atom	y (Å)	z (Å)
Be1	0.000	-0.010
O2	1.433	0.073
O3	-1.433	0.073
H4	2.143	-0.562
H5	-2.143	-0.562

	Be1	O2	O3	H4	H5
Be1		1.4354	1.4354	2.2127	2.2127
O2	1.4354		2.8660	0.9520	3.6316
O3	1.4354	2.8660		3.6316	0.9520
H4	2.2127	0.9520	3.6316		4.2855
H5	2.2127	3.6316	0.9520	4.2855

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

using model chemistry: MP2/TZVP

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	-166.149500
Energy at 298.15K	-166.151063
HF Energy	-165.705946
Nuclear repulsion energy	48.640264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4037	3827	22.63
2	A	736	698	1.21
3	A	555	526	144.89
4	A	350	332	24.28
5	A	229	217	185.68
6	B	4035	3825	226.89
7	B	1564	1482	430.03
8	B	548	519	410.83
9	B	340	322	83.19

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.003
O2	0.000	1.437	-0.050
O3	0.000	-1.437	-0.050
H4	0.528	2.092	0.398
H5	-0.528	-2.092	0.398

	Be1	O2	O3	H4	H5
Be1		1.4375	1.4375	2.1929	2.1929
O2	1.4375		2.8730	0.9530	3.5954
O3	1.4375	2.8730		3.5954	0.9530
H4	2.1929	0.9530	3.5954		4.3143
H5	2.1929	3.5954	0.9530	4.3143

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.912		Be1	O3	H5	134.912
O2	Be1	O3	173.416

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.028		Be1	O3	H5	132.028
O2	Be1	O3	175.743

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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