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	hartrees
Energy at 0K	-78.919201
Energy at 298.15K	-78.923070
HF Energy	-78.603663
Nuclear repulsion energy	36.601089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3181	3070
2	A'	3100	2991
3	A'	3014	2909
4	A'	1486	1435
5	A'	1470	1419
6	A'	1398	1349
7	A'	1084	1046
8	A'	983	949
9	A'	450	434
10	A"	3290	3175
11	A"	3145	3036
12	A"	1480	1429
13	A"	1195	1153
14	A"	804	776
15	A"	159	154

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.700	0.000
C2	-0.015	0.801	0.000
H3	1.018	-1.111	0.000
H4	-0.521	-1.105	0.895
H5	-0.521	-1.105	-0.895
H6	0.100	1.358	-0.936
H7	0.100	1.358	0.936

	C1	C2	H3	H4	H5	H6	H7
C1		1.5007	1.1115	1.1050	1.1050	2.2634	2.2634
C2	1.5007		2.1732	2.1653	2.1653	1.0953	1.0953
H3	1.1115	2.1732		1.7799	1.7799	2.7955	2.7955
H4	1.1050	2.1653	1.7799		1.7898	3.1307	2.5397
H5	1.1050	2.1653	1.7799	1.7898		2.5397	3.1307
H6	2.2634	1.0953	2.7955	3.1307	2.5397		1.8724
H7	2.2634	1.0953	2.7955	2.5397	3.1307	1.8724

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

using model chemistry: MP4=FULL/cc-pVDZ

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: MP4=FULL/cc-pVDZ

States and conformations

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