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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	-152.871138
Energy at 298.15K
HF Energy	-152.586243
Nuclear repulsion energy	73.443461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3301	2.42
2	A'	3210	3043	7.44
3	A'	3049	2890	46.33
4	A'	1628	1543	2.40
5	A'	1557	1476	0.28
6	A'	1489	1412	5.42
7	A'	1275	1209	55.09
8	A'	1016	963	31.15
9	A'	962	912	42.60
10	A'	633	600	21.22
11	A'	361	342	32.74
12	A"	3321	3148	12.16
13	A"	3082	2921	59.79
14	A"	1350	1279	0.02
15	A"	1196	1134	1.02
16	A"	860	815	0.07
17	A"	296	281	146.80
18	A"	37i	35i	0.30

Atom	x (Å)	y (Å)	z (Å)
O1	-1.121	-0.414	0.000
C2	0.000	0.564	0.000
C3	1.282	-0.222	0.000
H4	-1.959	0.121	0.000
H5	-0.039	1.209	0.888
H6	-0.039	1.209	-0.888
H7	1.654	-0.638	-0.927
H8	1.654	-0.638	0.927

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4873	2.4106	0.9946	2.1431	2.1431	2.9343	2.9343
C2	1.4873		1.5040	2.0087	1.0984	1.0984	2.2451	2.2451
C3	2.4106	1.5040		3.2596	2.1409	2.1409	1.0822	1.0822
H4	0.9946	2.0087	3.2596		2.3789	2.3789	3.8069	3.8069
H5	2.1431	1.0984	2.1409	2.3789		1.7758	3.0943	2.5063
H6	2.1431	1.0984	2.1409	2.3789	1.7758		2.5063	3.0943
H7	2.9343	2.2451	1.0822	3.8069	3.0943	2.5063		1.8547
H8	2.9343	2.2451	1.0822	3.8069	2.5063	3.0943	1.8547

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

using model chemistry: MP2=FULL/3-21G*

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	107.389	O1	C2	H5	111.065
O1	C2	H6	111.065	C2	O1	H4	106.365
C2	C3	H7	119.588	C2	C3	H8	119.588
C3	C2	H5	109.724	C3	C2	H6	109.724
H5	C2	H6	107.873	H7	C3	H8	117.943

	hartrees
Energy at 0K	-152.872508
Energy at 298.15K	-152.877160
HF Energy	-152.587705
Nuclear repulsion energy	73.763589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3331	1.13
2	A	3340	3166	5.04
3	A	3217	3050	5.48
4	A	3029	2872	59.44
5	A	2985	2830	53.86
6	A	1616	1532	2.65
7	A	1522	1443	1.64
8	A	1491	1413	4.49
9	A	1299	1232	52.89
10	A	1249	1184	3.63
11	A	1112	1054	1.03
12	A	1045	991	44.58
13	A	1004	951	5.44
14	A	881	835	17.82
15	A	430	407	19.70
16	A	390	369	60.25
17	A	291	276	117.32
18	A	157	149	20.63

Atom	x (Å)	y (Å)	z (Å)
O1	-1.125	-0.389	-0.036
C2	0.007	0.555	0.030
C3	1.256	-0.276	-0.031
H4	-1.959	0.145	0.034
H5	-0.021	1.144	0.963
H6	-0.009	1.274	-0.804
H7	2.223	0.197	-0.138
H8	1.190	-1.319	0.242

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4755	2.3836	0.9924	2.1379	2.1451	3.4008	2.5106
C2	1.4755		1.5008	2.0079	1.1045	1.1015	2.2511	2.2264
C3	2.3836	1.5008		3.2424	2.1529	2.1444	1.0821	1.0807
H4	0.9924	2.0079	3.2424		2.3701	2.4038	4.1857	3.4789
H5	2.1379	1.1045	2.1529	2.3701		1.7724	2.6736	2.8389
H6	2.1451	1.1015	2.1444	2.4038	1.7724		2.5660	3.0424
H7	3.4008	2.2511	1.0821	4.1857	2.6736	2.5660		1.8739
H8	2.5106	2.2264	1.0807	3.4789	2.8389	3.0424	1.8739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	106.421	O1	C2	H5	111.100
O1	C2	H6	111.871	C2	O1	H4	107.277
C2	C3	H7	120.407	C2	C3	H8	118.276
C3	C2	H5	110.529	C3	C2	H6	110.041
H5	C2	H6	106.923	H7	C3	H8	120.088

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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