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	hartrees
Energy at 0K	-154.253364
Energy at 298.15K	-154.258198
HF Energy	-154.253364
Nuclear repulsion energy	74.684318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3717	3693	49.13
2	A	3072	3052	36.23
3	A	3043	3023	5.83
4	A	2969	2950	16.06
5	A	2870	2851	60.05
6	A	1433	1423	1.66
7	A	1409	1399	17.14
8	A	1396	1387	9.68
9	A	1339	1330	0.23
10	A	1228	1220	100.68
11	A	1177	1170	55.55
12	A	1030	1023	27.38
13	A	977	971	3.10
14	A	905	899	12.76
15	A	510	506	18.38
16	A	394	391	8.89
17	A	353	350	115.83
18	A	174	173	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.504	-0.091
C2	1.229	-0.163	0.010
O3	-1.174	-0.342	0.019
H4	-0.235	1.540	0.224
H5	1.315	-0.986	-0.717
H6	2.035	0.556	-0.188
H7	1.411	-0.604	1.012
H8	-1.987	0.187	0.000

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4793	1.3817	1.0929	2.1397	2.1249	2.1657	1.9285
C2	1.4793		2.4097	2.2562	1.1017	1.0977	1.1095	3.2354
O3	1.3817	2.4097		2.1135	2.6737	3.3383	2.7818	0.9705
H4	1.0929	2.2562	2.1135		3.1096	2.5081	2.8157	2.2253
H5	2.1397	1.1017	2.6737	3.1096		1.7822	1.7733	3.5768
H6	2.1249	1.0977	3.3383	2.5081	1.7822		1.7814	4.0433
H7	2.1657	1.1095	2.7818	2.8157	1.7733	1.7814		3.6331
H8	1.9285	3.2354	0.9705	2.2253	3.5768	4.0433	3.6331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.155	C1	C2	H6	110.208
C1	C2	H7	112.779	C1	O3	H8	108.882
C2	C1	O3	114.714	C2	C1	H4	121.877
O3	C1	H4	116.836	H5	C2	H6	108.248
H5	C2	H7	106.633	H6	C2	H7	107.619

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

using model chemistry: PBEPBE/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	-0.314
2	C	-0.468
3	O	-0.303
4	H	0.333
5	H	0.214
6	H	0.203
7	H	0.191
8	H	0.144

	x	y	z	Total
	-0.499	1.080	0.320	1.232
CHELPG
AIM
ESP

	x	y	z
x	6.204	-0.217	0.129
y	-0.217	5.301	-0.231
z	0.129	-0.231	4.789

<r²>	52.179
(<r²>)^1/2	7.224

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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