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	hartrees
Energy at 0K	-154.462677
Energy at 298.15K	-154.467594
HF Energy	-154.462677
Nuclear repulsion energy	75.044166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3715	60.77
2	A	3138	3041	35.48
3	A	3096	3000	10.31
4	A	3035	2940	17.17
5	A	2944	2852	48.73
6	A	1489	1442	1.63
7	A	1464	1419	10.50
8	A	1446	1401	16.92
9	A	1397	1354	0.21
10	A	1271	1232	114.40
11	A	1205	1168	51.41
12	A	1059	1026	34.60
13	A	1019	988	4.71
14	A	928	899	10.40
15	A	538	522	17.49
16	A	409	396	8.85
17	A	366	355	121.87
18	A	177	172	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.503	-0.092
C2	1.228	-0.163	0.011
O3	-1.169	-0.339	0.019
H4	-0.236	1.528	0.227
H5	1.311	-0.981	-0.708
H6	2.027	0.550	-0.188
H7	1.403	-0.594	1.007
H8	-1.984	0.169	-0.000

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4795	1.3734	1.0835	2.1310	2.1195	2.1535	1.9255
C2	1.4795		2.4034	2.2469	1.0923	1.0890	1.0993	3.2286
O3	1.3734	2.4034		2.0972	2.6625	3.3240	2.7672	0.9603
H4	1.0835	2.2469	2.0972		3.0921	2.5006	2.7923	2.2250
H5	2.1310	1.0923	2.6625	3.0921		1.7684	1.7603	3.5602
H6	2.1195	1.0890	3.3240	2.5006	1.7684		1.7674	4.0333
H7	2.1535	1.0993	2.7672	2.7923	1.7603	1.7674		3.6149
H8	1.9255	3.2286	0.9603	2.2250	3.5602	4.0333	3.6149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.021	C1	C2	H6	110.286
C1	C2	H7	112.420	C1	O3	H8	109.927
C2	C1	O3	114.746	C2	C1	H4	121.719
O3	C1	H4	116.710	H5	C2	H6	108.330
H5	C2	H7	106.874	H6	C2	H7	107.735

All results from a given calculation for CH₃CHOH (1-hydroxy-ethyl radical)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.056
2	C	-0.747
3	O	-0.657
4	H	0.390
5	H	0.257
6	H	0.252
7	H	0.252
8	H	0.309

	x	y	z	Total
	-0.464	1.145	0.313	1.274
CHELPG
AIM
ESP

	x	y	z
x	5.815	-0.138	0.078
y	-0.138	5.000	-0.166
z	0.078	-0.166	4.503

<r²>	51.809
(<r²>)^1/2	7.198

All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CHOH (1-hydroxy-ethyl radical)