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	hartrees
Energy at 0K	-154.445099
Energy at 298.15K	-154.450048
HF Energy	-154.445099
Nuclear repulsion energy	74.926958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3682	53.15
2	A	3131	3016	45.38
3	A	3100	2987	9.59
4	A	3045	2933	18.48
5	A	2951	2843	46.99
6	A	1493	1438	1.55
7	A	1467	1413	12.64
8	A	1449	1396	17.83
9	A	1401	1349	0.07
10	A	1272	1225	115.94
11	A	1204	1160	51.54
12	A	1059	1021	36.06
13	A	1025	988	6.77
14	A	929	895	10.22
15	A	562	542	20.06
16	A	413	398	11.10
17	A	363	350	138.56
18	A	186	179	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.505	-0.096
C2	1.228	-0.164	0.010
O3	-1.170	-0.339	0.022
H4	-0.231	1.528	0.241
H5	1.303	-0.994	-0.698
H6	2.030	0.544	-0.205
H7	1.409	-0.580	1.014
H8	-1.985	0.172	-0.017

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4807	1.3771	1.0864	2.1324	2.1218	2.1566	1.9272
C2	1.4807		2.4049	2.2457	1.0938	1.0912	1.1010	3.2312
O3	1.3771	2.4049		2.1019	2.6583	3.3277	2.7741	0.9632
H4	1.0864	2.2457	2.1019		3.0975	2.5053	2.7800	2.2325
H5	2.1324	1.0938	2.6583	3.0975		1.7708	1.7643	3.5553
H6	2.1218	1.0912	3.3277	2.5053	1.7708		1.7703	4.0368
H7	2.1566	1.1010	2.7741	2.7800	1.7643	1.7703		3.6267
H8	1.9272	3.2312	0.9632	2.2325	3.5553	4.0368	3.6267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.948	C1	C2	H6	110.257
C1	C2	H7	112.468	C1	O3	H8	109.605
C2	C1	O3	114.555	C2	C1	H4	121.281
O3	C1	H4	116.633	H5	C2	H6	108.281
H5	C2	H7	106.996	H6	C2	H7	107.718

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.066
2	C	-0.328
3	O	-0.330
4	H	0.094
5	H	0.126
6	H	0.112
7	H	0.114
8	H	0.278

	x	y	z	Total
	-0.523	1.261	0.314	1.401
CHELPG
AIM
ESP

	x	y	z
x	5.144	-0.113	0.087
y	-0.113	4.362	-0.056
z	0.087	-0.056	3.701

<r²>	51.813
(<r²>)^1/2	7.198

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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