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	hartrees
Energy at 0K	-79.030867
Energy at 298.15K	-79.034644
HF Energy	-79.030867
Nuclear repulsion energy	36.728368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3055	16.34
2	A'	2996	2946	24.61
3	A'	2896	2848	29.41
4	A'	1462	1438	3.77
5	A'	1444	1421	2.07
6	A'	1378	1355	1.55
7	A'	1070	1052	0.16
8	A'	959	943	1.24
9	A'	457	449	54.63
10	A"	3203	3150	18.23
11	A"	3045	2995	20.63
12	A"	1466	1442	4.58
13	A"	1167	1148	3.07
14	A"	796	782	3.48
15	A"	120	118	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.693	0.000
C2	-0.011	0.795	0.000
H3	1.020	-1.116	0.000
H4	-0.512	-1.107	0.894
H5	-0.512	-1.107	-0.894
H6	0.067	1.358	-0.934
H7	0.067	1.358	0.934

	C1	C2	H3	H4	H5	H6	H7
C1		1.4887	1.1139	1.1049	1.1049	2.2555	2.2555
C2	1.4887		2.1716	2.1605	2.1605	1.0933	1.0933
H3	1.1139	2.1716		1.7731	1.7731	2.8109	2.8109
H4	1.1049	2.1605	1.7731		1.7881	3.1229	2.5322
H5	1.1049	2.1605	1.7731	1.7881		2.5322	3.1229
H6	2.2555	1.0933	2.8109	3.1229	2.5322		1.8682
H7	2.2555	1.0933	2.8109	2.5322	3.1229	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.978	C1	C2	H7	120.978
C2	C1	H3	112.306	C2	C1	H4	111.967
C2	C1	H5	111.967	H3	C1	H4	106.095
H3	C1	H5	106.095	H4	C1	H5	108.031
H6	C2	H7	117.377

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

using model chemistry: PBEPBEultrafine/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	-0.501
2	C	-0.313
3	H	0.171
4	H	0.169
5	H	0.169
6	H	0.152
7	H	0.152

	x	y	z	Total
	0.132	-0.253	0.000	0.286
CHELPG
AIM
ESP

	x	y	z
x	2.413	-0.029	0.000
y	-0.029	3.827	0.000
z	0.000	0.000	3.269

<r²>	27.771
(<r²>)^1/2	5.270

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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