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	hartrees
Energy at 0K	-154.367698
Energy at 298.15K	-154.372643
HF Energy	-154.367698
Nuclear repulsion energy	74.983918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3728	62.10
2	A	3172	3040	42.32
3	A	3149	3017	5.67
4	A	3087	2958	17.06
5	A	2991	2866	43.79
6	A	1467	1406	9.85
7	A	1452	1391	17.11
8	A	1435	1375	6.24
9	A	1369	1312	0.48
10	A	1281	1228	142.15
11	A	1223	1172	34.04
12	A	1065	1020	21.86
13	A	1003	961	2.90
14	A	936	897	11.66
15	A	554	531	18.57
16	A	408	391	9.31
17	A	376	361	121.41
18	A	179	172	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.503	-0.096
C2	1.226	-0.163	0.011
O3	-1.167	-0.340	0.022
H4	-0.235	1.532	0.240
H5	1.302	-0.996	-0.703
H6	2.028	0.552	-0.204
H7	1.406	-0.582	1.018
H8	-1.979	0.172	-0.014

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4800	1.3721	1.0923	2.1342	2.1226	2.1589	1.9186
C2	1.4800		2.3995	2.2501	1.0990	1.0962	1.1057	3.2226
O3	1.3721	2.3995		2.1028	2.6552	3.3251	2.7697	0.9605
H4	1.0923	2.2501	2.1028		3.1052	2.5064	2.7872	2.2264
H5	2.1342	1.0990	2.6552	3.1052		1.7808	1.7733	3.5499
H6	2.1226	1.0962	3.3251	2.5064	1.7808		1.7799	4.0298
H7	2.1589	1.1057	2.7697	2.7872	1.7733	1.7799		3.6181
H8	1.9186	3.2226	0.9605	2.2264	3.5499	4.0298	3.6181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.825	C1	C2	H6	110.068
C1	C2	H7	112.408	C1	O3	H8	109.404
C2	C1	O3	114.502	C2	C1	H4	121.296
O3	C1	H4	116.687	H5	C2	H6	108.429
H5	C2	H7	107.095	H6	C2	H7	107.866

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

using model chemistry: mPW1PW91/aug-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	0.650
2	C	0.299
3	O	-0.498
4	H	-0.399
5	H	-0.068
6	H	-0.083
7	H	-0.068
8	H	0.166

	x	y	z	Total
	-0.445	1.156	0.304	1.275
CHELPG
AIM
ESP

	x	y	z
x	5.650	-0.143	0.077
y	-0.143	4.855	-0.147
z	0.077	-0.147	4.350

<r²>	51.686
(<r²>)^1/2	7.189

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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