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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.868940
Energy at 298.15K
HF Energy	-165.602581
Nuclear repulsion energy	49.204560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4109	4109	6.82
2	A₁	786	786	3.28
3	A₁	397	397	109.52
4	A₁	178	178	515.67
5	A₂	82i	82i	0.00
6	B₁	392	392	63.71
7	B₂	4109	4109	317.98
8	B₂	1668	1668	460.21
9	B₂	120	120	58.04

Atom	y (Å)	z (Å)
Be1	0.000	-0.005
O2	1.407	0.023
O3	-1.407	0.023
H4	2.334	-0.176
H5	-2.334	-0.176

	Be1	O2	O3	H4	H5
Be1		1.4076	1.4076	2.3406	2.3406
O2	1.4076		2.8146	0.9482	3.7469
O3	1.4076	2.8146		3.7469	0.9482
H4	2.3406	0.9482	3.7469		4.6686
H5	2.3406	3.7469	0.9482	4.6686

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

using model chemistry: MP3=FULL/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-165.868953
Energy at 298.15K	-165.869586
HF Energy	-165.602455
Nuclear repulsion energy	49.176811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4105	4105	3.96
2	A	784	784	1.86
3	A	393	393	93.26
4	A	179	179	250.27
5	A	88	88	295.80
6	B	4104	4104	313.64
7	B	1666	1666	456.75
8	B	392	392	90.01
9	B	169	169	374.42

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.003
O2	0.000	1.409	-0.018
O3	0.000	-1.409	-0.018
H4	0.191	2.325	0.136
H5	-0.191	-2.325	0.136

	Be1	O2	O3	H4	H5
Be1		1.4087	1.4087	2.3365	2.3365
O2	1.4087		2.8171	0.9486	3.7415
O3	1.4087	2.8171		3.7415	0.9486
H4	2.3365	0.9486	3.7415		4.6654
H5	2.3365	3.7415	0.9486	4.6654

	hartrees
Energy at 0K	-165.868891
Energy at 298.15K
HF Energy	-165.603002
Nuclear repulsion energy	49.273330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4122	4122	0.00
2	Σ_g	788	788	0.00
3	Σ_u	4121	4121	346.98
4	Σ_u	1674	1674	476.58
5	Π_g	125i	125i	0.00
5	Π_g	125i	125i	0.00
6	Π_u	393	393	57.85
6	Π_u	393	393	57.85
7	Π_u	135i	135i	610.85
7	Π_u	135i	135i	610.85

	Be1	O2	O3	H4	H5
Be1		1.4046	1.4046	2.3518	2.3518
O2	1.4046		2.8091	0.9473	3.7564
O3	1.4046	2.8091		3.7564	0.9473
H4	2.3518	0.9473	3.7564		4.7036
H5	2.3518	3.7564	0.9473	4.7036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	166.711		Be1	O3	H5	166.711
O2	Be1	O3	177.693

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	164.443		Be1	O3	H5	164.443
O2	Be1	O3	178.266

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: MP3=FULL/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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