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	hartrees
Energy at 0K	-79.104464
Energy at 298.15K	-79.108228
HF Energy	-79.104464
Nuclear repulsion energy	36.770012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3051	19.69
2	A'	2998	2939	33.22
3	A'	2902	2845	38.69
4	A'	1481	1452	3.23
5	A'	1462	1434	1.65
6	A'	1399	1371	0.47
7	A'	1062	1041	0.09
8	A'	971	952	0.82
9	A'	451	443	54.03
10	A"	3209	3146	24.90
11	A"	3046	2986	29.25
12	A"	1486	1457	3.59
13	A"	1183	1159	2.64
14	A"	804	788	2.60
15	A"	110	107	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.694	0.000
C2	-0.011	0.796	0.000
H3	1.017	-1.114	0.000
H4	-0.511	-1.104	0.892
H5	-0.511	-1.104	-0.892
H6	0.070	1.356	-0.932
H7	0.070	1.356	0.932

	C1	C2	H3	H4	H5	H6	H7
C1		1.4906	1.1104	1.1016	1.1016	2.2536	2.2536
C2	1.4906		2.1690	2.1581	2.1581	1.0900	1.0900
H3	1.1104	2.1690		1.7695	1.7695	2.8043	2.8043
H4	1.1016	2.1581	1.7695		1.7836	3.1171	2.5284
H5	1.1016	2.1581	1.7695	1.7836		2.5284	3.1171
H6	2.2536	1.0900	2.8043	3.1171	2.5284		1.8634
H7	2.2536	1.0900	2.8043	2.5284	3.1171	1.8634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.906	C1	C2	H7	120.906
C2	C1	H3	112.183	C2	C1	H4	111.849
C2	C1	H5	111.849	H3	C1	H4	106.253
H3	C1	H5	106.253	H4	C1	H5	108.105
H6	C2	H7	117.469

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

using model chemistry: B97D3/6-31G*

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	-0.458
2	C	-0.319
3	H	0.159
4	H	0.159
5	H	0.159
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.131	-0.236	0.000	0.269
CHELPG
AIM
ESP

	x	y	z
x	2.408	-0.021	0.000
y	-0.021	3.794	0.000
z	0.000	0.000	3.260

<r²>	27.717
(<r²>)^1/2	5.265

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

using model chemistry: B97D3/6-31G*

States and conformations

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