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	hartrees
Energy at 0K	-154.451240
Energy at 298.15K	-154.456156
HF Energy	-154.451240
Nuclear repulsion energy	74.996543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3702	60.05
2	A	3138	3036	35.55
3	A	3096	2996	10.24
4	A	3035	2936	17.16
5	A	2945	2849	48.77
6	A	1487	1439	1.60
7	A	1463	1416	10.09
8	A	1445	1398	17.33
9	A	1395	1350	0.24
10	A	1270	1229	114.26
11	A	1204	1165	51.53
12	A	1058	1023	34.49
13	A	1019	986	4.77
14	A	927	897	10.60
15	A	538	520	17.66
16	A	408	394	8.85
17	A	364	352	121.37
18	A	176	170	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.503	-0.093
C2	1.228	-0.163	0.011
O3	-1.170	-0.339	0.019
H4	-0.235	1.528	0.228
H5	1.311	-0.981	-0.709
H6	2.028	0.550	-0.187
H7	1.403	-0.595	1.007
H8	-1.985	0.171	-0.002

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4796	1.3751	1.0840	2.1315	2.1197	2.1541	1.9271
C2	1.4796		2.4046	2.2473	1.0928	1.0896	1.0998	3.2304
O3	1.3751	2.4046		2.0986	2.6644	3.3258	2.7675	0.9615
H4	1.0840	2.2473	2.0986		3.0931	2.5008	2.7927	2.2263
H5	2.1315	1.0928	2.6644	3.0931		1.7693	1.7613	3.5625
H6	2.1197	1.0896	3.3258	2.5008	1.7693		1.7685	4.0352
H7	2.1541	1.0998	2.7675	2.7927	1.7613	1.7685		3.6165
H8	1.9271	3.2304	0.9615	2.2263	3.5625	4.0352	3.6165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.016	C1	C2	H6	110.261
C1	C2	H7	112.417	C1	O3	H8	109.861
C2	C1	O3	114.727	C2	C1	H4	121.705
O3	C1	H4	116.672	H5	C2	H6	108.333
H5	C2	H7	106.889	H6	C2	H7	107.752

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.285
2	C	-0.482
3	O	-0.352
4	H	0.353
5	H	0.221
6	H	0.201
7	H	0.203
8	H	0.140

	x	y	z	Total
	-0.458	1.148	0.313	1.275
CHELPG
AIM
ESP

	x	y	z
x	5.809	-0.144	0.080
y	-0.144	4.985	-0.165
z	0.080	-0.165	4.485

<r²>	51.859
(<r²>)^1/2	7.201

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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