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	hartrees
Energy at 0K	-154.274686
Energy at 298.15K	-154.279587
HF Energy	-154.274686
Nuclear repulsion energy	74.377375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3553	19.07
2	A	3172	3037	54.88
3	A	3142	3009	8.70
4	A	3087	2956	23.06
5	A	2988	2862	42.45
6	A	1534	1469	3.30
7	A	1509	1446	12.14
8	A	1473	1411	21.60
9	A	1439	1378	0.53
10	A	1275	1221	76.39
11	A	1204	1153	79.97
12	A	1082	1036	41.29
13	A	1056	1012	11.70
14	A	942	902	14.16
15	A	542	519	22.64
16	A	406	389	16.55
17	A	364	349	191.95
18	A	166	159	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	0.516	-0.088
C2	1.232	-0.171	0.008
O3	-1.180	-0.337	0.025
H4	-0.211	1.547	0.234
H5	1.275	-1.019	-0.685
H6	2.043	0.521	-0.242
H7	1.431	-0.571	1.017
H8	-2.022	0.148	-0.045

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4813	1.3985	1.0890	2.1310	2.1260	2.1630	1.9793
C2	1.4813		2.4178	2.2549	1.0967	1.0948	1.1038	3.2696
O3	1.3985	2.4178		2.1294	2.6451	3.3461	2.8035	0.9738
H4	1.0890	2.2549	2.1294		3.1049	2.5221	2.7926	2.3056
H5	2.1310	1.0967	2.6451	3.1049		1.7772	1.7675	3.5551
H6	2.1260	1.0948	3.3461	2.5221	1.7772		1.7754	4.0866
H7	2.1630	1.1038	2.8035	2.7926	1.7675	1.7754		3.6837
H8	1.9793	3.2696	0.9738	2.3056	3.5551	4.0866	3.6837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.616	C1	C2	H6	110.333
C1	C2	H7	112.773	C1	O3	H8	111.842
C2	C1	O3	114.157	C2	C1	H4	121.884
O3	C1	H4	117.202	H5	C2	H6	108.371
H5	C2	H7	106.872	H6	C2	H7	107.700

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

using model chemistry: B3PW91/6-31G

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	0.071
2	C	-0.518
3	O	-0.595
4	H	0.136
5	H	0.185
6	H	0.165
7	H	0.171
8	H	0.386

	x	y	z	Total
	-0.528	1.509	0.188	1.610
CHELPG
AIM
ESP

	x	y	z
x	4.588	-0.050	0.051
y	-0.050	3.684	0.018
z	0.051	0.018	2.594

<r²>	51.914
(<r²>)^1/2	7.205

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

using model chemistry: B3PW91/6-31G

States and conformations

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