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	hartrees
Energy at 0K	-154.407537
Energy at 298.15K	-154.412459
HF Energy	-154.407537
Nuclear repulsion energy	74.678097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3715	58.34
2	A	3144	3051	39.21
3	A	3109	3017	9.69
4	A	3047	2957	18.17
5	A	2953	2865	48.78
6	A	1458	1415	3.04
7	A	1438	1396	18.57
8	A	1428	1385	6.99
9	A	1368	1327	0.24
10	A	1268	1231	120.42
11	A	1200	1164	51.27
12	A	1054	1023	25.05
13	A	1000	971	4.15
14	A	923	896	11.90
15	A	542	526	17.50
16	A	404	392	9.82
17	A	381	370	120.42
18	A	175	170	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	0.507	-0.095
C2	1.231	-0.165	0.011
O3	-1.173	-0.341	0.021
H4	-0.236	1.537	0.238
H5	1.311	-0.993	-0.711
H6	2.036	0.554	-0.195
H7	1.409	-0.593	1.017
H8	-1.989	0.171	-0.011

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4853	1.3803	1.0932	2.1417	2.1283	2.1660	1.9310
C2	1.4853		2.4104	2.2587	1.1010	1.0981	1.1081	3.2380
O3	1.3803	2.4104		2.1099	2.6697	3.3380	2.7781	0.9643
H4	1.0932	2.2587	2.1099		3.1135	2.5135	2.8020	2.2367
H5	2.1417	1.1010	2.6697	3.1135		1.7841	1.7759	3.5682
H6	2.1283	1.0981	3.3380	2.5135	1.7841		1.7829	4.0475
H7	2.1660	1.1081	2.7781	2.8020	1.7759	1.7829		3.6314
H8	1.9310	3.2380	0.9643	2.2367	3.5682	4.0475	3.6314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.929	C1	C2	H6	110.032
C1	C2	H7	112.457	C1	O3	H8	109.619
C2	C1	O3	114.471	C2	C1	H4	121.572
O3	C1	H4	116.604	H5	C2	H6	108.438
H5	C2	H7	107.002	H6	C2	H7	107.827

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

using model chemistry: B3LYPultrafine/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	0.799
2	C	0.717
3	O	-0.433
4	H	-0.558
5	H	-0.209
6	H	-0.225
7	H	-0.216
8	H	0.126

	x	y	z	Total
	-0.446	1.154	0.305	1.274
CHELPG
AIM
ESP

	x	y	z
x	5.822	-0.156	0.086
y	-0.156	4.989	-0.158
z	0.086	-0.158	4.466

<r²>	52.194
(<r²>)^1/2	7.225

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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