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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	-153.888629
Energy at 298.15K
HF Energy	-153.439235
Nuclear repulsion energy	74.477558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3567	8.70
2	A'	3187	3035	8.44
3	A'	3024	2880	59.02
4	A'	1578	1503	1.69
5	A'	1524	1451	4.12
6	A'	1472	1401	7.20
7	A'	1270	1210	70.95
8	A'	1090	1038	79.89
9	A'	1023	974	26.71
10	A'	621	591	16.93
11	A'	380	362	33.79
12	A"	3291	3134	13.70
13	A"	3059	2913	61.71
14	A"	1316	1253	0.15
15	A"	1199	1142	1.51
16	A"	827	788	0.43
17	A"	277	263	139.12
18	A"	79i	76i	0.26

Atom	x (Å)	y (Å)	z (Å)
O1	-1.110	-0.373	0.000
C2	0.000	0.543	0.000
C3	1.263	-0.251	0.000
H4	-1.923	0.161	0.000
H5	-0.038	1.192	0.890
H6	-0.038	1.192	-0.890
H7	1.651	-0.657	-0.930
H8	1.651	-0.657	0.930

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4400	2.3770	0.9724	2.0956	2.0956	2.9275	2.9275
C2	1.4400		1.4922	1.9605	1.1018	1.1018	2.2432	2.2432
C3	2.3770	1.4922		3.2127	2.1369	2.1369	1.0865	1.0865
H4	0.9724	1.9605	3.2127		2.3252	2.3252	3.7823	3.7823
H5	2.0956	1.1018	2.1369	2.3252		1.7799	3.0958	2.5046
H6	2.0956	1.1018	2.1369	2.3252	1.7799		2.5046	3.0958
H7	2.9275	2.2432	1.0865	3.7823	3.0958	2.5046		1.8602
H8	2.9275	2.2432	1.0865	3.7823	2.5046	3.0958	1.8602

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

using model chemistry: QCISD/6-31G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.308	O1	C2	H5	110.363
O1	C2	H6	110.363	C2	O1	H4	107.119
C2	C3	H7	120.069	C2	C3	H8	120.069
C3	C2	H5	110.026	C3	C2	H6	110.026
H5	C2	H6	107.757	H7	C3	H8	117.749

	hartrees
Energy at 0K	-153.889839
Energy at 298.15K	-153.894521
HF Energy	-153.440177
Nuclear repulsion energy	74.747737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3590	14.53
2	A	3307	3149	7.69
3	A	3196	3044	6.05
4	A	3009	2866	64.80
5	A	2951	2811	65.91
6	A	1562	1487	3.13
7	A	1515	1443	8.07
8	A	1465	1395	2.17
9	A	1309	1247	76.75
10	A	1251	1192	6.17
11	A	1148	1093	30.64
12	A	1104	1051	34.32
13	A	1005	957	8.53
14	A	893	851	15.73
15	A	459	437	20.77
16	A	396	377	43.58
17	A	287	274	114.70
18	A	156	148	18.91

Atom	x (Å)	y (Å)	z (Å)
O1	-1.104	-0.385	-0.058
C2	-0.012	0.529	0.036
C3	1.250	-0.255	-0.019
H4	-1.917	0.119	0.104
H5	-0.072	1.108	0.979
H6	-0.039	1.267	-0.786
H7	2.195	0.240	-0.218
H8	1.246	-1.297	0.285

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4272	2.3577	0.9700	2.0906	2.0967	3.3618	2.5440
C2	1.4272		1.4870	1.9492	1.1090	1.1049	2.2407	2.2317
C3	2.3577	1.4870		3.1909	2.1458	2.1371	1.0858	1.0849
H4	0.9700	1.9492	3.1909		2.2686	2.3741	4.1262	3.4701
H5	2.0906	1.1090	2.1458	2.2686		1.7731	2.7073	2.8295
H6	2.0967	1.1049	2.1371	2.3741	1.7731		2.5236	3.0615
H7	3.3618	2.2407	1.0858	4.1262	2.7073	2.5236		1.8750
H8	2.5440	2.2317	1.0849	3.4701	2.8295	3.0615	1.8750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	107.988	O1	C2	H5	110.408
O1	C2	H6	111.162	C2	O1	H4	107.265
C2	C3	H7	120.327	C2	C3	H8	119.566
C3	C2	H5	110.656	C3	C2	H6	110.214
H5	C2	H6	106.435	H7	C3	H8	119.491

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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