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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C1	²A

	hartrees
Energy at 0K	-153.925452
Energy at 298.15K
HF Energy	-153.453377
Nuclear repulsion energy	74.829996

Atom	x (Å)	y (Å)	z (Å)
O1	-1.109	-0.359	0.000
C2	0.000	0.540	0.000
C3	1.259	-0.261	0.000
H4	-1.912	0.167	0.000
H5	-0.019	1.188	0.883
H6	-0.019	1.188	-0.883
H7	1.634	-0.672	-0.924
H8	1.634	-0.672	0.924

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4274	2.3697	0.9599	2.0879	2.0879	2.9108	2.9108
C2	1.4274		1.4918	1.9481	1.0950	1.0950	2.2342	2.2342
C3	2.3697	1.4918		3.1995	2.1235	2.1235	1.0787	1.0787
H4	0.9599	1.9481	3.1995		2.3249	2.3249	3.7588	3.7588
H5	2.0879	1.0950	2.1235	2.3249		1.7652	3.0746	2.4883
H6	2.0879	1.0950	2.1235	2.3249	1.7652		2.4883	3.0746
H7	2.9108	2.2342	1.0787	3.7588	3.0746	2.4883		1.8479
H8	2.9108	2.2342	1.0787	3.7588	2.4883	3.0746	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.517	O1	C2	H5	111.050
O1	C2	H6	111.050	C2	O1	H4	107.764
C2	C3	H7	119.862	C2	C3	H8	119.862
C3	C2	H5	109.390	C3	C2	H6	109.390
H5	C2	H6	107.419	H7	C3	H8	117.870

All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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	-153.926533
Energy at 298.15K
HF Energy	-153.454410
Nuclear repulsion energy	75.078030

Atom	x (Å)	y (Å)	z (Å)
O1	-1.104	-0.380	-0.050
C2	-0.015	0.524	0.040
C3	1.248	-0.258	-0.037
H4	-1.917	0.118	0.055
H5	-0.048	1.089	0.984
H6	-0.036	1.268	-0.767
H7	2.187	0.250	-0.191
H8	1.253	-1.279	0.307

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4185	2.3557	0.9588	2.0839	2.0908	3.3539	2.5476
C2	1.4185		1.4878	1.9446	1.1008	1.0972	2.2311	2.2205
C3	2.3557	1.4878		3.1885	2.1302	2.1232	1.0782	1.0777
H4	0.9588	1.9446	3.1885		2.3015	2.3528	4.1132	3.4728
H5	2.0839	1.1008	2.1302	2.3015		1.7601	2.6611	2.7855
H6	2.0908	1.0972	2.1232	2.3528	1.7601		2.5115	3.0494
H7	3.3539	2.2311	1.0782	4.1132	2.6611	2.5115		1.8596
H8	2.5476	2.2205	1.0777	3.4728	2.7855	3.0494	1.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.272	O1	C2	H5	110.986
O1	C2	H6	111.790	C2	O1	H4	108.204
C2	C3	H7	119.947	C2	C3	H8	119.024
C3	C2	H5	109.856	C3	C2	H6	109.516
H5	C2	H6	106.408	H7	C3	H8	119.212

All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)