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	hartrees
Energy at 0K	-153.518132
Energy at 298.15K	-153.523299
HF Energy	-153.518132
Nuclear repulsion energy	75.492196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4173	4173	85.13
2	A	3247	3247	74.44
3	A	3227	3227	6.56
4	A	3198	3198	27.02
5	A	3135	3135	33.58
6	A	1607	1607	1.93
7	A	1589	1589	7.15
8	A	1566	1566	20.18
9	A	1507	1507	1.86
10	A	1385	1385	153.10
11	A	1281	1281	45.07
12	A	1148	1148	12.22
13	A	1126	1126	31.99
14	A	984	984	7.96
15	A	755	755	10.88
16	A	445	445	10.11
17	A	349	349	130.22
18	A	211	211	5.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.097	0.509	-0.120
C2	1.224	-0.165	0.013
O3	-1.157	-0.334	0.028
H4	-0.224	1.493	0.304
H5	1.294	-0.998	-0.677
H6	2.025	0.531	-0.203
H7	1.372	-0.554	1.018
H8	-1.969	0.136	-0.028

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4897	1.3624	1.0787	2.1258	2.1237	2.1410	1.9108
C2	1.4897		2.3873	2.2210	1.0834	1.0826	1.0879	3.2076
O3	1.3624	2.3873		2.0703	2.6357	3.3053	2.7249	0.9396
H4	1.0787	2.2210	2.0703		3.0778	2.4976	2.6921	2.2360
H5	2.1258	1.0834	2.6357	3.0778		1.7596	1.7540	3.5148
H6	2.1237	1.0826	3.3053	2.4976	1.7596		1.7586	4.0169
H7	2.1410	1.0879	2.7249	2.6921	1.7540	1.7586		3.5684
H8	1.9108	3.2076	0.9396	2.2360	3.5148	4.0169	3.5684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.422	C1	C2	H6	110.297
C1	C2	H7	111.369	C1	O3	H8	110.868
C2	C1	O3	113.580	C2	C1	H4	118.835
O3	C1	H4	115.527	H5	C2	H6	108.656
H5	C2	H7	107.764	H6	C2	H7	108.239

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

using model chemistry: ROHF/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	-0.362
2	C	-0.697
3	O	-0.411
4	H	0.423
5	H	0.301
6	H	0.299
7	H	0.293
8	H	0.153

	x	y	z	Total
	-0.324	1.287	0.272	1.354
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	51.127
(<r²>)^1/2	7.150

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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