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	hartrees
Energy at 0K	-79.029110
Energy at 298.15K	-79.032953
HF Energy	-78.626111
Nuclear repulsion energy	37.030487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	12.14
2	A'	3094	3094	19.75
3	A'	3015	3015	22.58
4	A'	1512	1512	3.42
5	A'	1494	1494	2.31
6	A'	1429	1429	1.07
7	A'	1086	1086	0.01
8	A'	1000	1000	0.49
9	A'	471	471	54.73
10	A"	3286	3286	11.24
11	A"	3137	3137	18.74
12	A"	1514	1514	5.33
13	A"	1211	1211	1.83
14	A"	819	819	1.16
15	A"	124	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.694	0.000
C2	-0.011	0.793	0.000
H3	1.008	-1.098	0.000
H4	-0.508	-1.095	0.882
H5	-0.508	-1.095	-0.882
H6	0.068	1.347	-0.923
H7	0.068	1.347	0.923

	C1	C2	H3	H4	H5	H6	H7
C1		1.4872	1.0961	1.0893	1.0893	2.2411	2.2411
C2	1.4872		2.1485	2.1427	2.1427	1.0791	1.0791
H3	1.0961	2.1485		1.7541	1.7541	2.7775	2.7775
H4	1.0893	2.1427	1.7541		1.7649	3.0907	2.5089
H5	1.0893	2.1427	1.7541	1.7649		2.5089	3.0907
H6	2.2411	1.0791	2.7775	3.0907	2.5089		1.8459
H7	2.2411	1.0791	2.7775	2.5089	3.0907	1.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.860	C1	C2	H7	120.860
C2	C1	H3	111.647	C2	C1	H4	111.596
C2	C1	H5	111.596	H3	C1	H4	106.764
H3	C1	H5	106.764	H4	C1	H5	108.208
H6	C2	H7	117.596

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

States and conformations

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