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	hartrees
Energy at 0K	-153.530754
Energy at 298.15K	-153.535653
HF Energy	-153.530754
Nuclear repulsion energy	73.823775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3374	4.75
2	A	3121	3014	42.07
3	A	3096	2989	30.10
4	A	3071	2966	18.94
5	A	2970	2868	40.89
6	A	1561	1508	2.74
7	A	1538	1485	8.44
8	A	1458	1408	11.04
9	A	1436	1386	4.69
10	A	1278	1234	78.05
11	A	1165	1125	40.53
12	A	1073	1036	6.60
13	A	1040	1004	54.09
14	A	912	881	6.74
15	A	610	589	19.76
16	A	388	375	53.61
17	A	362	350	121.93
18	A	159	154	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.531	-0.105
C2	1.236	-0.176	0.011
O3	-1.184	-0.346	0.027
H4	-0.188	1.546	0.282
H5	1.238	-1.062	-0.637
H6	2.051	0.490	-0.297
H7	1.442	-0.519	1.041
H8	-2.023	0.185	-0.038

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4972	1.4172	1.0921	2.1332	2.1377	2.1738	1.9768
C2	1.4972		2.4260	2.2512	1.0971	1.0962	1.1048	3.2800
O3	1.4172	2.4260		2.1536	2.6106	3.3562	2.8196	0.9957
H4	1.0921	2.2512	2.1536		3.1108	2.5415	2.7376	2.3077
H5	2.1332	1.0971	2.6106	3.1108		1.7848	1.7752	3.5420
H6	2.1377	1.0962	3.3562	2.5415	1.7848		1.7825	4.0935
H7	2.1738	1.1048	2.8196	2.7376	1.7752	1.7825		3.6968
H8	1.9768	3.2800	0.9957	2.3077	3.5420	4.0935	3.6968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.661	C1	C2	H6	110.078
C1	C2	H7	112.450	C1	O3	H8	108.758
C2	C1	O3	112.667	C2	C1	H4	119.972
O3	C1	H4	117.651	H5	C2	H6	108.929
H5	C2	H7	107.454	H6	C2	H7	108.173

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

using model chemistry: TPSSh/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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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	0.004
2	C	-0.647
3	O	-0.535
4	H	0.175
5	H	0.226
6	H	0.207
7	H	0.209
8	H	0.360

	x	y	z	Total
	-0.613	1.294	0.292	1.461
CHELPG
AIM
ESP

	x	y	z
x	4.605	-0.067	0.024
y	-0.067	3.533	0.048
z	0.024	0.048	2.402

<r²>	52.254
(<r²>)^1/2	7.229

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

using model chemistry: TPSSh/3-21G*

States and conformations

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