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	hartrees
Energy at 0K	-154.320385
Energy at 298.15K	-154.325347
HF Energy	-154.132783
Nuclear repulsion energy	75.070188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3692	62.43
2	A	3165	3042	35.91
3	A	3130	3008	8.55
4	A	3074	2954	15.24
5	A	2987	2871	39.02
6	A	1503	1445	1.70
7	A	1480	1422	9.09
8	A	1457	1400	19.28
9	A	1404	1349	0.31
10	A	1278	1228	107.43
11	A	1210	1163	53.72
12	A	1067	1025	32.81
13	A	1031	991	5.34
14	A	935	898	11.04
15	A	572	550	17.35
16	A	411	395	8.83
17	A	366	352	118.88
18	A	182	175	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.507	-0.099
C2	1.226	-0.164	0.012
O3	-1.166	-0.340	0.020
H4	-0.234	1.524	0.243
H5	1.300	-0.988	-0.699
H6	2.028	0.542	-0.193
H7	1.393	-0.584	1.012
H8	-1.979	0.171	0.004

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4802	1.3758	1.0827	2.1272	2.1189	2.1492	1.9230
C2	1.4802		2.3985	2.2440	1.0907	1.0881	1.0972	3.2228
O3	1.3758	2.3985		2.0963	2.6495	3.3204	2.7555	0.9609
H4	1.0827	2.2440	2.0963		3.0907	2.5042	2.7717	2.2210
H5	2.1272	1.0907	2.6495	3.0907		1.7679	1.7605	3.5492
H6	2.1189	1.0881	3.3204	2.5042	1.7679		1.7671	4.0292
H7	2.1492	1.0972	2.7555	2.7717	1.7605	1.7671		3.5997
H8	1.9230	3.2228	0.9609	2.2210	3.5492	4.0292	3.5997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.757	C1	C2	H6	110.247
C1	C2	H7	112.142	C1	O3	H8	109.483
C2	C1	O3	114.190	C2	C1	H4	121.442
O3	C1	H4	116.501	H5	C2	H6	108.469
H5	C2	H7	107.154	H6	C2	H7	107.929

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

using model chemistry: B2PLYP/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	-0.352
2	C	-0.591
3	O	-0.359
4	H	0.388
5	H	0.261
6	H	0.247
7	H	0.249
8	H	0.158

	x	y	z	Total
	-0.430	1.161	0.342	1.284
CHELPG
AIM
ESP

	x	y	z
x	5.682	-0.098	0.051
y	-0.098	4.888	-0.143
z	0.051	-0.143	4.390

<r²>	51.708
(<r²>)^1/2	7.191

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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