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	hartrees
Energy at 0K	-79.066233
Energy at 298.15K	-79.070035
HF Energy	-79.066233
Nuclear repulsion energy	36.993261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3034	18.43
2	A'	3072	2945	27.68
3	A'	2984	2860	30.70
4	A'	1498	1436	6.06
5	A'	1476	1415	2.51
6	A'	1411	1352	3.81
7	A'	1091	1046	0.06
8	A'	985	945	0.74
9	A'	460	441	64.07
10	A"	3267	3131	20.37
11	A"	3119	2989	24.27
12	A"	1501	1438	7.06
13	A"	1199	1149	2.85
14	A"	816	782	3.17
15	A"	113	108	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.690	0.000
C2	-0.011	0.791	0.000
H3	1.011	-1.105	0.000
H4	-0.508	-1.100	0.885
H5	-0.508	-1.100	-0.885
H6	0.066	1.350	-0.926
H7	0.066	1.350	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4817	1.1020	1.0943	1.0943	2.2419	2.2419
C2	1.4817		2.1535	2.1462	2.1462	1.0840	1.0840
H3	1.1020	2.1535		1.7573	1.7573	2.7885	2.7885
H4	1.0943	2.1462	1.7573		1.7696	3.0997	2.5162
H5	1.0943	2.1462	1.7573	1.7696		2.5162	3.0997
H6	2.2419	1.0840	2.7885	3.0997	2.5162		1.8517
H7	2.2419	1.0840	2.7885	2.5162	3.0997	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.022	C1	C2	H7	121.022
C2	C1	H3	112.081	C2	C1	H4	111.967
C2	C1	H5	111.967	H3	C1	H4	106.278
H3	C1	H5	106.278	H4	C1	H5	107.908
H6	C2	H7	117.318

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

using model chemistry: PBE1PBE/6-311G*

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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Number	Element	Mulliken
1	C	-0.686
2	C	-0.450
3	H	0.232
4	H	0.231
5	H	0.231
6	H	0.221
7	H	0.221

	x	y	z	Total
	0.137	-0.236	0.000	0.273
CHELPG
AIM
ESP

	x	y	z
x	2.744	-0.028	0.000
y	-0.028	3.938	0.000
z	0.000	0.000	3.350

<r²>	27.687
(<r²>)^1/2	5.262

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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