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	hartrees
Energy at 0K	-153.344611
Energy at 298.15K	-153.349518
HF Energy	-153.344611
Nuclear repulsion energy	74.277045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3437	12.61
2	A	3157	3030	37.09
3	A	3137	3011	17.42
4	A	3100	2975	13.98
5	A	3003	2882	31.18
6	A	1557	1494	3.67
7	A	1531	1470	11.11
8	A	1467	1408	20.21
9	A	1448	1390	0.98
10	A	1286	1234	87.85
11	A	1203	1154	57.74
12	A	1080	1036	18.44
13	A	1056	1013	35.34
14	A	938	900	6.13
15	A	588	564	21.31
16	A	396	381	32.68
17	A	361	347	156.90
18	A	159	152	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.521	-0.097
C2	1.231	-0.173	0.009
O3	-1.177	-0.341	0.028
H4	-0.189	1.545	0.263
H5	1.238	-1.053	-0.645
H6	2.041	0.499	-0.293
H7	1.441	-0.524	1.034
H8	-2.016	0.176	-0.052

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4877	1.4005	1.0902	2.1253	2.1310	2.1649	1.9660
C2	1.4877		2.4141	2.2427	1.0965	1.0950	1.1035	3.2659
O3	1.4005	2.4141		2.1422	2.6061	3.3415	2.8109	0.9886
H4	1.0902	2.2427	2.1422		3.0994	2.5248	2.7444	2.3042
H5	2.1253	1.0965	2.6061	3.0994		1.7822	1.7718	3.5283
H6	2.1310	1.0950	3.3415	2.5248	1.7822		1.7799	4.0767
H7	2.1649	1.1035	2.8109	2.7444	1.7718	1.7799		3.6903
H8	1.9660	3.2659	0.9886	2.3042	3.5283	4.0767	3.6903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.730	C1	C2	H6	110.272
C1	C2	H7	112.491	C1	O3	H8	109.546
C2	C1	O3	113.371	C2	C1	H4	120.128
O3	C1	H4	118.119	H5	C2	H6	108.829
H5	C2	H7	107.295	H6	C2	H7	108.113

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

using model chemistry: PBE1PBE/3-21G*

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	0.011
2	C	-0.695
3	O	-0.557
4	H	0.184
5	H	0.240
6	H	0.221
7	H	0.224
8	H	0.371

	x	y	z	Total
	-0.640	1.337	0.238	1.501
CHELPG
AIM
ESP

	x	y	z
x	4.454	-0.064	0.037
y	-0.064	3.453	0.039
z	0.037	0.039	2.364

<r²>	51.807
(<r²>)^1/2	7.198

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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