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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	-154.015194
Energy at 298.15K
HF Energy	-153.504017
Nuclear repulsion energy	74.677520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3689	13.92
2	A'	3187	3045	8.40
3	A'	3040	2904	58.42
4	A'	1548	1478	0.41
5	A'	1522	1454	5.04
6	A'	1469	1403	5.84
7	A'	1265	1208	59.59
8	A'	1074	1026	79.21
9	A'	1006	961	33.08
10	A'	639	611	19.36
11	A'	393	376	31.69
12	A"	3297	3149	11.31
13	A"	3079	2941	50.47
14	A"	1321	1262	0.36
15	A"	1203	1149	1.14
16	A"	828	791	1.14
17	A"	251	239	129.79
18	A"	71i	68i	1.53

Atom	x (Å)	y (Å)	z (Å)
O1	-1.114	-0.373	0.000
C2	0.000	0.538	0.000
C3	1.264	-0.249	0.000
H4	-1.912	0.164	0.000
H5	-0.039	1.178	0.888
H6	-0.039	1.178	-0.888
H7	1.658	-0.638	-0.928
H8	1.658	-0.638	0.928

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4386	2.3804	0.9620	2.0856	2.0856	2.9354	2.9354
C2	1.4386		1.4887	1.9486	1.0956	1.0956	2.2351	2.2351
C3	2.3804	1.4887		3.2026	2.1266	2.1266	1.0812	1.0812
H4	0.9620	1.9486	3.2026		2.3084	2.3084	3.7755	3.7755
H5	2.0856	1.0956	2.1266	2.3084		1.7765	3.0789	2.4864
H6	2.0856	1.0956	2.1266	2.3084	1.7765		2.4864	3.0789
H7	2.9354	2.2351	1.0812	3.7755	3.0789	2.4864		1.8564
H8	2.9354	2.2351	1.0812	3.7755	2.4864	3.0789	1.8564

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

using model chemistry: QCISD/TZVP

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	108.808	O1	C2	H5	110.031
O1	C2	H6	110.031	C2	O1	H4	106.849
C2	C3	H7	120.020	C2	C3	H8	120.020
C3	C2	H5	109.817	C3	C2	H6	109.817
H5	C2	H6	108.330	H7	C3	H8	118.301

	hartrees
Energy at 0K	-154.015744
Energy at 298.15K	-154.020415
HF Energy	-153.504775
Nuclear repulsion energy	74.927030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3709	20.57
2	A	3308	3160	7.35
3	A	3194	3051	6.36
4	A	3039	2903	55.23
5	A	2969	2836	59.45
6	A	1535	1466	5.41
7	A	1506	1439	4.87
8	A	1458	1393	2.78
9	A	1308	1249	51.69
10	A	1246	1190	17.42
11	A	1140	1089	13.81
12	A	1106	1056	62.27
13	A	986	942	10.25
14	A	871	832	14.28
15	A	484	463	26.85
16	A	392	374	34.68
17	A	262	250	118.27
18	A	150	143	9.79

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.382	-0.059
C2	-0.012	0.524	0.036
C3	1.250	-0.254	-0.020
H4	-1.904	0.125	0.111
H5	-0.069	1.093	0.979
H6	-0.038	1.259	-0.780
H7	2.186	0.246	-0.222
H8	1.251	-1.289	0.290

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4244	2.3601	0.9602	2.0812	2.0868	3.3558	2.5503
C2	1.4244		1.4831	1.9356	1.1029	1.0987	2.2301	2.2236
C3	2.3601	1.4831		3.1792	2.1338	2.1272	1.0804	1.0799
H4	0.9602	1.9356	3.1792		2.2493	2.3587	4.1054	3.4622
H5	2.0812	1.1029	2.1338	2.2493		1.7670	2.6919	2.8091
H6	2.0868	1.0987	2.1272	2.3587	1.7670		2.5065	3.0491
H7	3.3558	2.2301	1.0804	4.1054	2.6919	2.5065		1.8681
H8	2.5503	2.2236	1.0799	3.4622	2.8091	3.0491	1.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.513	O1	C2	H5	110.221
O1	C2	H6	110.941	C2	O1	H4	106.913
C2	C3	H7	120.085	C2	C3	H8	119.535
C3	C2	H5	110.344	C3	C2	H6	110.067
H5	C2	H6	106.757	H7	C3	H8	119.709

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

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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