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	hartrees
Energy at 0K	-154.192543
Energy at 298.15K	-154.197405
HF Energy	-154.192543
Nuclear repulsion energy	74.419202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3661	40.67
2	A	3062	3044	29.15
3	A	3039	3021	29.64
4	A	2986	2968	18.99
5	A	2869	2852	61.83
6	A	1419	1411	10.29
7	A	1403	1394	9.20
8	A	1376	1368	5.03
9	A	1321	1313	0.65
10	A	1233	1226	138.53
11	A	1183	1176	18.30
12	A	1028	1023	20.24
13	A	971	965	3.59
14	A	908	903	11.11
15	A	550	547	16.86
16	A	394	392	13.15
17	A	366	364	113.05
18	A	170	169	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	0.507	-0.102
C2	1.229	-0.162	0.012
O3	-1.173	-0.346	0.021
H4	-0.230	1.547	0.252
H5	1.291	-1.035	-0.674
H6	2.045	0.541	-0.249
H7	1.439	-0.552	1.040
H8	-1.982	0.200	0.003

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4855	1.3830	1.1064	2.1490	2.1422	2.1846	1.9177
C2	1.4855		2.4096	2.2598	1.1115	1.1079	1.1203	3.2317
O3	1.3830	2.4096		2.1277	2.6509	3.3491	2.8121	0.9764
H4	1.1064	2.2598	2.1277		3.1360	2.5370	2.7954	2.2237
H5	2.1490	1.1115	2.6509	3.1360		1.7982	1.7871	3.5631
H6	2.1422	1.1079	3.3491	2.5370	1.7982		1.7958	4.0492
H7	2.1846	1.1203	2.8121	2.7954	1.7871	1.7958		3.6535
H8	1.9177	3.2317	0.9764	2.2237	3.5631	4.0492	3.6535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.861	C1	C2	H6	110.539
C1	C2	H7	113.186	C1	O3	H8	107.484
C2	C1	O3	114.232	C2	C1	H4	120.649
O3	C1	H4	117.019	H5	C2	H6	108.227
H5	C2	H7	106.398	H6	C2	H7	107.399

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

using model chemistry: PBEPBE/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	-0.075
2	C	-0.046
3	O	-0.160
4	H	0.008
5	H	0.046
6	H	0.038
7	H	0.037
8	H	0.151

	x	y	z	Total
	-0.718	1.013	0.299	1.277
CHELPG
AIM
ESP

	x	y	z
x	5.167	-0.233	0.085
y	-0.233	4.139	0.041
z	0.085	0.041	3.107

<r²>	51.934
(<r²>)^1/2	7.206

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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