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	hartrees
Energy at 0K	-154.178903
Energy at 298.15K	-154.183808
HF Energy	-154.178903
Nuclear repulsion energy	74.469818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3593	24.67
2	A	3068	3018	43.36
3	A	3051	3000	26.20
4	A	3000	2950	20.58
5	A	2892	2844	53.11
6	A	1475	1450	1.06
7	A	1446	1422	12.45
8	A	1428	1405	13.04
9	A	1370	1347	0.56
10	A	1261	1240	118.80
11	A	1197	1178	37.47
12	A	1045	1028	23.51
13	A	1004	987	7.08
14	A	918	903	9.55
15	A	588	578	18.96
16	A	400	394	17.82
17	A	367	361	126.66
18	A	178	175	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.509	-0.104
C2	1.230	-0.163	0.011
O3	-1.173	-0.345	0.025
H4	-0.227	1.535	0.268
H5	1.296	-1.022	-0.683
H6	2.040	0.542	-0.236
H7	1.432	-0.561	1.031
H8	-1.987	0.194	-0.023

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4867	1.3847	1.0999	2.1453	2.1358	2.1807	1.9233
C2	1.4867		2.4098	2.2526	1.1057	1.1027	1.1138	3.2366
O3	1.3847	2.4098		2.1189	2.6560	3.3439	2.8014	0.9775
H4	1.0999	2.2526	2.1189		3.1245	2.5263	2.7807	2.2312
H5	2.1453	1.1057	2.6560	3.1245		1.7888	1.7800	3.5622
H6	2.1358	1.1027	3.3439	2.5263	1.7888		1.7874	4.0477
H7	2.1807	1.1138	2.8014	2.7807	1.7800	1.7874		3.6569
H8	1.9233	3.2366	0.9775	2.2312	3.5622	4.0477	3.6569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.841	C1	C2	H6	110.255
C1	C2	H7	113.205	C1	O3	H8	107.771
C2	C1	O3	114.077	C2	C1	H4	120.388
O3	C1	H4	116.573	H5	C2	H6	108.188
H5	C2	H7	106.646	H6	C2	H7	107.493

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.019
2	C	-0.517
3	O	-0.527
4	H	0.122
5	H	0.175
6	H	0.165
7	H	0.163
8	H	0.401

	x	y	z	Total
	-0.663	1.127	0.260	1.333
CHELPG
AIM
ESP

	x	y	z
x	4.873	-0.151	0.062
y	-0.151	3.903	0.043
z	0.062	0.043	2.853

<r²>	51.762
(<r²>)^1/2	7.195

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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