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	hartrees
Energy at 0K	-154.387672
Energy at 298.15K	-154.392598
HF Energy	-154.387672
Nuclear repulsion energy	74.687541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3679	49.81
2	A	3115	3021	49.17
3	A	3099	3006	15.43
4	A	3048	2956	20.95
5	A	2945	2857	52.46
6	A	1464	1421	5.43
7	A	1446	1402	15.65
8	A	1429	1386	4.54
9	A	1373	1332	0.43
10	A	1275	1237	147.42
11	A	1209	1172	21.83
12	A	1053	1022	24.72
13	A	1009	979	5.27
14	A	930	902	9.50
15	A	576	559	15.96
16	A	404	392	10.21
17	A	367	356	120.58
18	A	173	168	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	0.507	-0.103
C2	1.229	-0.162	0.012
O3	-1.170	-0.343	0.021
H4	-0.232	1.537	0.254
H5	1.289	-1.030	-0.669
H6	2.040	0.537	-0.246
H7	1.429	-0.545	1.036
H8	-1.981	0.184	0.003

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4868	1.3767	1.0987	2.1428	2.1383	2.1730	1.9174
C2	1.4868		2.4055	2.2537	1.1040	1.1012	1.1117	3.2285
O3	1.3767	2.4055		2.1138	2.6439	3.3384	2.7969	0.9676
H4	1.0987	2.2537	2.1138		3.1223	2.5314	2.7756	2.2256
H5	2.1428	1.1040	2.6439	3.1223		1.7880	1.7779	3.5515
H6	2.1383	1.1012	3.3384	2.5314	1.7880		1.7857	4.0436
H7	2.1730	1.1117	2.7969	2.7756	1.7779	1.7857		3.6367
H8	1.9174	3.2285	0.9676	2.2256	3.5515	4.0436	3.6367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.737	C1	C2	H6	110.548
C1	C2	H7	112.699	C1	O3	H8	108.498
C2	C1	O3	114.238	C2	C1	H4	120.565
O3	C1	H4	116.835	H5	C2	H6	108.350
H5	C2	H7	106.719	H6	C2	H7	107.595

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.045
2	C	-0.002
3	O	-0.185
4	H	-0.002
5	H	0.034
6	H	0.024
7	H	0.026
8	H	0.150

	x	y	z	Total
	-0.661	1.083	0.292	1.302
CHELPG
AIM
ESP

	x	y	z
x	4.903	-0.173	0.051
y	-0.173	3.987	0.054
z	0.051	0.054	3.017

<r²>	51.699
(<r²>)^1/2	7.190

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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