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	hartrees
Energy at 0K	-154.284993
Energy at 298.15K	-154.279600
HF Energy	-154.393970
Nuclear repulsion energy	74.910643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3702	42.73
2	A	3123	3014	54.66
3	A	3106	2997	5.96
4	A	3052	2945	20.02
5	A	2956	2853	43.60
6	A	1492	1440	1.41
7	A	1466	1415	9.49
8	A	1450	1399	14.31
9	A	1394	1345	0.61
10	A	1281	1236	124.42
11	A	1218	1176	31.09
12	A	1057	1020	27.25
13	A	1023	987	8.36
14	A	930	897	8.27
15	A	591	570	16.87
16	A	405	391	10.52
17	A	361	349	117.12
18	A	175	169	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	0.505	-0.102
C2	1.229	-0.162	0.011
O3	-1.169	-0.341	0.022
H4	-0.233	1.525	0.255
H5	1.294	-1.016	-0.673
H6	2.030	0.539	-0.238
H7	1.428	-0.550	1.025
H8	-1.979	0.177	-0.007

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4860	1.3731	1.0897	2.1370	2.1292	2.1678	1.9150
C2	1.4860		2.4043	2.2456	1.0964	1.0938	1.1035	3.2254
O3	1.3731	2.4043		2.1007	2.6463	3.3281	2.7917	0.9618
H4	1.0897	2.2456	2.1007		3.1065	2.5173	2.7672	2.2213
H5	2.1370	1.0964	2.6463	3.1065		1.7753	1.7662	3.5462
H6	2.1292	1.0938	3.3281	2.5173	1.7753		1.7728	4.0319
H7	2.1678	1.1035	2.7917	2.7672	1.7662	1.7728		3.6330
H8	1.9150	3.2254	0.9618	2.2213	3.5462	4.0319	3.6330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.636	C1	C2	H6	110.296
C1	C2	H7	112.193	C1	O3	H8	109.228
C2	C1	O3	114.015	C2	C1	H4	119.982
O3	C1	H4	116.748	H5	C2	H6	108.479
H5	C2	H7	107.209	H6	C2	H7	107.886

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

using model chemistry: G4

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	-0.016
2	C	-0.388
3	O	-0.352
4	H	0.086
5	H	0.129
6	H	0.121
7	H	0.119
8	H	0.301

	x	y	z	Total
	-0.596	1.078	0.260	1.258
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>	51.419
(<r²>)^1/2	7.171

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

using model chemistry: G4

States and conformations

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