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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	-154.005910
Energy at 298.15K
HF Energy	-153.463155
Nuclear repulsion energy	75.076580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3646	23.60
2	A'	3254	3058	4.46
3	A'	3074	2889	48.25
4	A'	1563	1469	0.61
5	A'	1514	1423	4.36
6	A'	1462	1374	7.19
7	A'	1259	1183	48.17
8	A'	1097	1031	90.19
9	A'	1035	973	21.85
10	A'	611	574	13.81
11	A'	373	350	32.42
12	A"	3373	3170	4.27
13	A"	3122	2935	42.70
14	A"	1323	1243	0.27
15	A"	1198	1126	0.96
16	A"	823	774	0.19
17	A"	272	256	117.57
18	A"	90i	85i	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.104	-0.365	0.000
C2	0.000	0.539	0.000
C3	1.253	-0.256	0.000
H4	-1.901	0.170	0.000
H5	-0.031	1.184	0.883
H6	-0.031	1.184	-0.883
H7	1.637	-0.658	-0.923
H8	1.637	-0.658	0.923

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4265	2.3593	0.9599	2.0809	2.0809	2.9069	2.9069
C2	1.4265		1.4838	1.9360	1.0943	1.0943	2.2281	2.2281
C3	2.3593	1.4838		3.1823	2.1221	2.1221	1.0777	1.0777
H4	0.9599	1.9360	3.1823		2.3028	2.3028	3.7488	3.7488
H5	2.0809	1.0943	2.1221	2.3028		1.7661	3.0723	2.4855
H6	2.0809	1.0943	2.1221	2.3028	1.7661		2.4855	3.0723
H7	2.9069	2.2281	1.0777	3.7488	3.0723	2.4855		1.8467
H8	2.9069	2.2281	1.0777	3.7488	2.4855	3.0723	1.8467

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	108.305	O1	C2	H5	110.591
O1	C2	H6	110.591	C2	O1	H4	106.803
C2	C3	H7	120.039	C2	C3	H8	120.039
C3	C2	H5	109.878	C3	C2	H6	109.878
H5	C2	H6	107.599	H7	C3	H8	117.911

	hartrees
Energy at 0K	-154.007382
Energy at 298.15K	-154.012089
HF Energy	-153.464280
Nuclear repulsion energy	75.377481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3667	32.37
2	A	3385	3182	1.66
3	A	3260	3064	2.88
4	A	3066	2882	47.23
5	A	3008	2828	48.98
6	A	1545	1452	3.53
7	A	1502	1412	7.90
8	A	1454	1366	1.25
9	A	1298	1220	50.94
10	A	1261	1185	14.14
11	A	1160	1090	42.32
12	A	1099	1033	26.06
13	A	997	937	8.69
14	A	892	838	14.12
15	A	454	427	19.91
16	A	397	374	38.17
17	A	288	271	93.04
18	A	163	154	18.47

Atom	x (Å)	y (Å)	z (Å)
O1	-1.099	-0.381	-0.050
C2	-0.014	0.523	0.036
C3	1.242	-0.256	-0.032
H4	-1.903	0.126	0.069
H5	-0.054	1.094	0.976
H6	-0.040	1.263	-0.774
H7	2.183	0.246	-0.182
H8	1.234	-1.285	0.285

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4144	2.3437	0.9585	2.0782	2.0852	3.3435	2.5242
C2	1.4144		1.4789	1.9307	1.1012	1.0973	2.2250	2.2109
C3	2.3437	1.4789		3.1696	2.1253	2.1212	1.0771	1.0770
H4	0.9585	1.9307	3.1696		2.2754	2.3402	4.0957	3.4469
H5	2.0782	1.1012	2.1253	2.2754		1.7585	2.6580	2.7923
H6	2.0852	1.0973	2.1212	2.3402	1.7585		2.5152	3.0392
H7	3.3435	2.2250	1.0771	4.0957	2.6580	2.5152		1.8605
H8	2.5242	2.2109	1.0770	3.4469	2.7923	3.0392	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	108.178	O1	C2	H5	110.791
O1	C2	H6	111.617	C2	O1	H4	107.346
C2	C3	H7	120.214	C2	C3	H8	118.935
C3	C2	H5	110.063	C3	C2	H6	109.962
H5	C2	H6	106.233	H7	C3	H8	119.469

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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