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	hartrees
Energy at 0K	-79.129104
Energy at 298.15K	-79.132906
HF Energy	-79.129104
Nuclear repulsion energy	36.906499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3043	16.36
2	A'	3075	2942	26.26
3	A'	2985	2856	29.15
4	A'	1507	1442	4.19
5	A'	1489	1424	2.13
6	A'	1423	1362	1.53
7	A'	1088	1041	0.09
8	A'	990	948	0.90
9	A'	459	439	56.44
10	A"	3281	3139	18.37
11	A"	3122	2987	22.08
12	A"	1511	1445	4.79
13	A"	1203	1151	2.92
14	A"	817	782	3.12
15	A"	118	113	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.693	0.000
C2	-0.011	0.794	0.000
H3	1.012	-1.108	0.000
H4	-0.511	-1.100	0.887
H5	-0.511	-1.100	-0.887
H6	0.070	1.352	-0.928
H7	0.070	1.352	0.928

	C1	C2	H3	H4	H5	H6	H7
C1		1.4862	1.1045	1.0968	1.0968	2.2464	2.2464
C2	1.4862		2.1598	2.1501	2.1501	1.0855	1.0855
H3	1.1045	2.1598		1.7626	1.7626	2.7930	2.7930
H4	1.0968	2.1501	1.7626		1.7745	3.1051	2.5199
H5	1.0968	2.1501	1.7626	1.7745		2.5199	3.1051
H6	2.2464	1.0855	2.7930	3.1051	2.5199		1.8550
H7	2.2464	1.0855	2.7930	2.5199	3.1051	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.942	C1	C2	H7	120.942
C2	C1	H3	112.113	C2	C1	H4	111.805
C2	C1	H5	111.805	H3	C1	H4	106.398
H3	C1	H5	106.398	H4	C1	H5	107.987
H6	C2	H7	117.398

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

using model chemistry: B3PW91/6-31G*

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	-0.527
2	C	-0.337
3	H	0.179
4	H	0.178
5	H	0.178
6	H	0.165
7	H	0.165

	x	y	z	Total
	0.133	-0.217	0.000	0.254
CHELPG
AIM
ESP	0.105	-0.213	0.000	0.238

	x	y	z
x	2.375	-0.015	0.000
y	-0.015	3.659	0.000
z	0.000	0.000	3.208

<r²>	27.560
(<r²>)^1/2	5.250

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

using model chemistry: B3PW91/6-31G*

States and conformations

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