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	hartrees
Energy at 0K	-79.050940
Energy at 298.15K	-79.054760
HF Energy	-79.050940
Nuclear repulsion energy	36.940130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3047	14.83
2	A'	3094	2949	23.90
3	A'	3003	2863	26.40
4	A'	1510	1439	4.30
5	A'	1492	1422	2.40
6	A'	1425	1359	1.91
7	A'	1098	1047	0.08
8	A'	992	946	0.91
9	A'	460	438	57.21
10	A"	3297	3143	16.06
11	A"	3141	2994	19.67
12	A"	1513	1442	5.10
13	A"	1206	1149	3.01
14	A"	818	780	3.21
15	A"	122	117	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.692	0.000
C2	-0.011	0.792	0.000
H3	1.012	-1.107	0.000
H4	-0.511	-1.099	0.887
H5	-0.511	-1.099	-0.887
H6	0.071	1.350	-0.927
H7	0.071	1.350	0.927

	C1	C2	H3	H4	H5	H6	H7
C1		1.4842	1.1038	1.0962	1.0962	2.2440	2.2440
C2	1.4842		2.1570	2.1478	2.1478	1.0852	1.0852
H3	1.1038	2.1570		1.7619	1.7619	2.7894	2.7894
H4	1.0962	2.1478	1.7619		1.7736	3.1027	2.5174
H5	1.0962	2.1478	1.7619	1.7736		2.5174	3.1027
H6	2.2440	1.0852	2.7894	3.1027	2.5174		1.8546
H7	2.2440	1.0852	2.7894	2.5174	3.1027	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.924	C1	C2	H7	120.924
C2	C1	H3	112.079	C2	C1	H4	111.801
C2	C1	H5	111.801	H3	C1	H4	106.422
H3	C1	H5	106.422	H4	C1	H5	107.985
H6	C2	H7	117.416

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

using model chemistry: PBE1PBE/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	-0.542
2	C	-0.345
3	H	0.183
4	H	0.182
5	H	0.182
6	H	0.169
7	H	0.169

	x	y	z	Total
	0.136	-0.214	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	2.365	-0.013	0.000
y	-0.013	3.633	0.000
z	0.000	0.000	3.194

<r²>	27.541
(<r²>)^1/2	5.248

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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