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	hartrees
Energy at 0K	-154.311187
Energy at 298.15K	-154.316072
HF Energy	-154.311187
Nuclear repulsion energy	74.128906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3808	3808	25.47
2	A	3192	3192	73.52
3	A	3173	3173	8.93
4	A	3127	3127	33.66
5	A	3028	3028	38.94
6	A	1528	1528	6.01
7	A	1508	1508	15.83
8	A	1474	1474	33.95
9	A	1430	1430	0.65
10	A	1271	1271	80.74
11	A	1209	1209	88.97
12	A	1080	1080	46.33
13	A	1056	1056	11.82
14	A	940	940	11.69
15	A	552	552	28.94
16	A	408	408	17.86
17	A	367	367	210.86
18	A	153	153	5.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.522	-0.093
C2	1.239	-0.174	0.009
O3	-1.183	-0.337	0.027
H4	-0.212	1.549	0.249
H5	1.280	-1.019	-0.687
H6	2.049	0.520	-0.235
H7	1.421	-0.571	1.020
H8	-2.031	0.131	-0.054

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4947	1.4030	1.0915	2.1388	2.1340	2.1646	1.9908
C2	1.4947		2.4277	2.2658	1.0953	1.0940	1.1012	3.2854
O3	1.4030	2.4277		2.1331	2.6533	3.3542	2.7966	0.9721
H4	1.0915	2.2658	2.1331		3.1143	2.5317	2.7852	2.3270
H5	2.1388	1.0953	2.6533	3.1143		1.7786	1.7699	3.5618
H6	2.1340	1.0940	3.3542	2.5317	1.7786		1.7774	4.1033
H7	2.1646	1.1012	2.7966	2.7852	1.7699	1.7774		3.6829
H8	1.9908	3.2854	0.9721	2.3270	3.5618	4.1033	3.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.386	C1	C2	H6	110.080
C1	C2	H7	112.105	C1	O3	H8	112.637
C2	C1	O3	113.784	C2	C1	H4	121.579
O3	C1	H4	117.004	H5	C2	H6	108.662
H5	C2	H7	107.370	H6	C2	H7	108.125

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

using model chemistry: wB97X-D/SDD

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.081
2	C	-0.635
3	O	-0.479
4	H	0.178
5	H	0.226
6	H	0.202
7	H	0.212
8	H	0.377

	x	y	z	Total
	-0.456	1.548	0.309	1.643
CHELPG
AIM
ESP

	x	y	z
x	4.420	0.026	0.055
y	0.026	3.584	-0.083
z	0.055	-0.083	2.683

<r²>	52.188
(<r²>)^1/2	7.224

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

using model chemistry: wB97X-D/SDD

States and conformations

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