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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	-153.952964
Energy at 298.15K
HF Energy	-153.471437
Nuclear repulsion energy	74.259693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3692	23.59
2	A'	3215	3116	6.48
3	A'	3057	2963	50.67
4	A'	1518	1471	0.07
5	A'	1490	1444	3.03
6	A'	1416	1373	8.85
7	A'	1232	1194	36.73
8	A'	1077	1044	68.14
9	A'	979	949	60.27
10	A'	611	592	16.43
11	A'	384	372	32.39
12	A"	3337	3234	6.31
13	A"	3112	3016	33.88
14	A"	1287	1248	0.24
15	A"	1168	1132	0.27
16	A"	811	786	0.23
17	A"	263	255	113.03
18	A"	59i	57i	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.113	-0.384	0.000
C2	0.000	0.547	0.000
C3	1.265	-0.245	0.000
H4	-1.928	0.137	0.000
H5	-0.051	1.189	0.896
H6	-0.051	1.189	-0.896
H7	1.673	-0.626	-0.935
H8	1.673	-0.626	0.935

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4514	2.3818	0.9675	2.0991	2.0991	2.9487	2.9487
C2	1.4514		1.4926	1.9712	1.1031	1.1031	2.2473	2.2473
C3	2.3818	1.4926		3.2156	2.1425	2.1425	1.0889	1.0889
H4	0.9675	1.9712	3.2156		2.3310	2.3310	3.7981	3.7981
H5	2.0991	1.1031	2.1425	2.3310		1.7915	3.1013	2.5037
H6	2.0991	1.1031	2.1425	2.3310	1.7915		2.5037	3.1013
H7	2.9487	2.2473	1.0889	3.7981	3.1013	2.5037		1.8697
H8	2.9487	2.2473	1.0889	3.7981	2.5037	3.1013	1.8697

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	107.997	O1	C2	H5	109.766
O1	C2	H6	109.766	C2	O1	H4	107.466
C2	C3	H7	120.234	C2	C3	H8	120.234
C3	C2	H5	110.359	C3	C2	H6	110.359
H5	C2	H6	108.589	H7	C3	H8	118.293

	hartrees
Energy at 0K	-153.954003
Energy at 298.15K	-153.958637
HF Energy	-153.472553
Nuclear repulsion energy	74.579367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3717	34.11
2	A	3347	3243	2.88
3	A	3219	3120	4.87
4	A	3052	2958	39.15
5	A	2993	2901	52.54
6	A	1494	1448	2.98
7	A	1477	1432	5.88
8	A	1419	1375	3.92
9	A	1270	1231	46.53
10	A	1227	1189	5.44
11	A	1117	1082	60.13
12	A	1080	1047	12.46
13	A	968	938	12.27
14	A	870	843	18.40
15	A	452	438	28.15
16	A	401	389	37.57
17	A	286	277	92.32
18	A	127	123	15.23

Atom	x (Å)	y (Å)	z (Å)
O1	-1.112	-0.383	-0.048
C2	-0.007	0.532	0.035
C3	1.253	-0.258	-0.023
H4	-1.927	0.123	0.058
H5	-0.061	1.108	0.981
H6	-0.040	1.264	-0.794
H7	2.205	0.243	-0.194
H8	1.239	-1.310	0.258

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4368	2.3687	0.9659	2.0950	2.1022	3.3784	2.5456
C2	1.4368		1.4887	1.9633	1.1097	1.1062	2.2424	2.2348
C3	2.3687	1.4887		3.2046	2.1455	2.1407	1.0887	1.0884
H4	0.9659	1.9633	3.2046		2.3036	2.3643	4.1416	3.4817
H5	2.0950	1.1097	2.1455	2.3036		1.7822	2.6948	2.8393
H6	2.1022	1.1062	2.1407	2.3643	1.7822		2.5378	3.0601
H7	3.3784	2.2424	1.0887	4.1416	2.6948	2.5378		1.8830
H8	2.5456	2.2348	1.0884	3.4817	2.8393	3.0601	1.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.116	O1	C2	H5	110.043
O1	C2	H6	110.848	C2	O1	H4	107.983
C2	C3	H7	120.125	C2	C3	H8	119.452
C3	C2	H5	110.468	C3	C2	H6	110.298
H5	C2	H6	107.081	H7	C3	H8	119.749

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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