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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	-166.322928
Energy at 298.15K
HF Energy	-165.723131
Nuclear repulsion energy	49.049177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4105	4105	55.95
2	A₁	752	752	6.59
3	A₁	602	602	184.65
4	A₁	299	299	13.08
5	A₂	201i	201i	0.00
6	B₁	351	351	71.39
7	B₂	4103	4103	161.10
8	B₂	1548	1548	424.97
9	B₂	487	487	283.17

Atom	y (Å)	z (Å)
Be1	0.000	-0.004
O2	1.425	0.077
O3	-1.425	0.077
H4	2.073	-0.609
H5	-2.073	-0.609

	Be1	O2	O3	H4	H5
Be1		1.4268	1.4268	2.1599	2.1599
O2	1.4268		2.8491	0.9446	3.5646
O3	1.4268	2.8491		3.5646	0.9446
H4	2.1599	0.9446	3.5646		4.1467
H5	2.1599	3.5646	0.9446	4.1467

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

using model chemistry: MP3=FULL/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	-166.323681
Energy at 298.15K	-166.325165
HF Energy	-165.723822
Nuclear repulsion energy	49.038559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4092	4092	25.63
2	A	747	747	1.69
3	A	589	589	95.24
4	A	318	318	41.49
5	A	195	195	141.70
6	B	4091	4091	178.87
7	B	1549	1549	416.83
8	B	581	581	352.74
9	B	310	310	78.97

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.427	-0.053
O3	0.000	-1.427	-0.053
H4	0.556	2.028	0.420
H5	-0.556	-2.028	0.420

	Be1	O2	O3	H4	H5
Be1		1.4279	1.4279	2.1439	2.1439
O2	1.4279		2.8539	0.9454	3.5309
O3	1.4279	2.8539		3.5309	0.9454
H4	2.1439	0.9454	3.5309		4.2050
H5	2.1439	3.5309	0.9454	4.2050

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.118		Be1	O3	H5	130.118
O2	Be1	O3	173.469

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.031		Be1	O3	H5	128.031
O2	Be1	O3	175.679

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

using model chemistry: MP3=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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