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	hartrees
Energy at 0K	-79.065690
Energy at 298.15K	-79.060732
HF Energy	-79.157867
Nuclear repulsion energy	36.862802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3044	16.50
2	A'	3059	2937	28.32
3	A'	2966	2848	31.80
4	A'	1511	1451	3.51
5	A'	1493	1433	1.79
6	A'	1430	1373	0.60
7	A'	1074	1032	0.07
8	A'	994	955	0.70
9	A'	458	439	52.13
10	A"	3266	3137	20.56
11	A"	3103	2980	25.23
12	A"	1515	1455	3.84
13	A"	1207	1160	2.67
14	A"	818	785	2.31
15	A"	121	116	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.694	0.000
C2	-0.011	0.795	0.000
H3	1.013	-1.110	0.000
H4	-0.511	-1.102	0.888
H5	-0.511	-1.102	-0.888
H6	0.072	1.353	-0.927
H7	0.072	1.353	0.927

	C1	C2	H3	H4	H5	H6	H7
C1		1.4895	1.1052	1.0970	1.0970	2.2491	2.2491
C2	1.4895		2.1634	2.1532	2.1532	1.0854	1.0854
H3	1.1052	2.1634		1.7630	1.7630	2.7954	2.7954
H4	1.0970	2.1532	1.7630		1.7753	3.1081	2.5234
H5	1.0970	2.1532	1.7630	1.7753		2.5234	3.1081
H6	2.2491	1.0854	2.7954	3.1081	2.5234		1.8547
H7	2.2491	1.0854	2.7954	2.5234	3.1081	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.927	C1	C2	H7	120.927
C2	C1	H3	112.125	C2	C1	H4	111.814
C2	C1	H5	111.814	H3	C1	H4	106.362
H3	C1	H5	106.362	H4	C1	H5	108.027
H6	C2	H7	117.397

All results from a given calculation for C₂H₅ (Ethyl radical)

using model chemistry: G3B3

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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	x	y	z	Total
	0.132	-0.217	0.000	0.254
CHELPG	0.104	-0.197	0.000	0.223
AIM
ESP	0.103	-0.214	0.000	0.237

Number	Element	Mulliken
1	C	-0.452
2	C	-0.299
3	H	0.156
4	H	0.154
5	H	0.154
6	H	0.143
7	H	0.143

<r²>	27.671
(<r²>)^1/2	5.260

All results from a given calculation for C2H5 (Ethyl radical)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₂H₅ (Ethyl radical)