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	hartrees
Energy at 0K	-153.524419
Energy at 298.15K	-153.529321
HF Energy	-153.524419
Nuclear repulsion energy	74.026187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3381	5.90
2	A	3127	3017	48.67
3	A	3109	3000	14.09
4	A	3073	2965	16.78
5	A	2974	2869	38.97
6	A	1561	1506	2.77
7	A	1536	1482	8.74
8	A	1463	1412	13.37
9	A	1446	1395	3.26
10	A	1281	1236	82.25
11	A	1182	1140	46.74
12	A	1077	1039	8.60
13	A	1048	1011	52.34
14	A	921	889	5.80
15	A	589	569	20.49
16	A	393	379	24.84
17	A	357	344	152.36
18	A	160	155	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.523	-0.099
C2	1.236	-0.173	0.010
O3	-1.183	-0.343	0.026
H4	-0.189	1.545	0.265
H5	1.245	-1.056	-0.640
H6	2.045	0.498	-0.296
H7	1.450	-0.520	1.036
H8	-2.023	0.181	-0.041

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4932	1.4077	1.0899	2.1311	2.1346	2.1711	1.9737
C2	1.4932		2.4251	2.2471	1.0960	1.0947	1.1036	3.2790
O3	1.4077	2.4251		2.1465	2.6163	3.3513	2.8247	0.9928
H4	1.0899	2.2471	2.1465		3.1047	2.5306	2.7463	2.3055
H5	2.1311	1.0960	2.6163	3.1047		1.7815	1.7712	3.5452
H6	2.1346	1.0947	3.3513	2.5306	1.7815		1.7788	4.0886
H7	2.1711	1.1036	2.8247	2.7463	1.7712	1.7788		3.7027
H8	1.9737	3.2790	0.9928	2.3055	3.5452	4.0886	3.7027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.840	C1	C2	H6	110.193
C1	C2	H7	112.591	C1	O3	H8	109.395
C2	C1	O3	113.402	C2	C1	H4	120.091
O3	C1	H4	117.945	H5	C2	H6	108.816
H5	C2	H7	107.262	H6	C2	H7	108.023

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

using model chemistry: B3LYPultrafine/3-21G

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	0.028
2	C	-0.611
3	O	-0.532
4	H	0.158
5	H	0.212
6	H	0.194
7	H	0.196
8	H	0.355

	x	y	z	Total
	-0.656	1.292	0.260	1.472
CHELPG
AIM
ESP

	x	y	z
x	4.542	-0.069	0.034
y	-0.069	3.471	0.044
z	0.034	0.044	2.363

<r²>	52.140
(<r²>)^1/2	7.221

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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