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	hartrees
Energy at 0K	-79.157868
Energy at 298.15K	-79.161677
HF Energy	-79.157868
Nuclear repulsion energy	36.864210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3036	16.49
2	A'	3058	2930	28.32
3	A'	2966	2841	31.77
4	A'	1511	1447	3.53
5	A'	1492	1430	1.77
6	A'	1430	1370	0.60
7	A'	1074	1029	0.07
8	A'	995	953	0.71
9	A'	457	438	52.13
10	A"	3265	3128	20.55
11	A"	3102	2972	25.21
12	A"	1515	1451	3.84
13	A"	1208	1157	2.67
14	A"	818	783	2.31
15	A"	122	117	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	120.928	C1	C2	H7	120.928
C2	C1	H3	112.127	C2	C1	H4	111.810
C2	C1	H5	111.810	H3	C1	H4	106.364
H3	C1	H5	106.364	H4	C1	H5	108.030
H6	C2	H7	117.384

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

using model chemistry: B3LYPultrafine/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	-0.452
2	C	-0.299
3	H	0.156
4	H	0.154
5	H	0.154
6	H	0.143
7	H	0.143

	x	y	z	Total
	0.132	-0.217	0.000	0.254
CHELPG
AIM
ESP

	x	y	z
x	2.365	-0.015	0.000
y	-0.015	3.656	0.000
z	0.000	0.000	3.205

<r²>	27.671
(<r²>)^1/2	5.260

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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