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	hartrees
Energy at 0K	-79.034257
Energy at 298.15K	-79.038090
HF Energy	-79.034257
Nuclear repulsion energy	36.904511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3052	16.00
2	A'	3091	2955	27.23
3	A'	2998	2865	28.50
4	A'	1527	1460	8.26
5	A'	1502	1436	0.93
6	A'	1457	1393	6.41
7	A'	1107	1058	0.16
8	A'	1019	974	1.75
9	A'	503	480	70.39
10	A"	3303	3158	20.69
11	A"	3141	3003	21.76
12	A"	1533	1465	7.53
13	A"	1226	1172	3.83
14	A"	844	806	5.04
15	A"	98	94	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.693	0.000
C2	-0.008	0.794	0.000
H3	1.015	-1.108	0.000
H4	-0.508	-1.101	0.887
H5	-0.508	-1.101	-0.887
H6	0.051	1.353	-0.928
H7	0.051	1.353	0.928

	C1	C2	H3	H4	H5	H6	H7
C1		1.4868	1.1042	1.0963	1.0963	2.2473	2.2473
C2	1.4868		2.1597	2.1507	2.1507	1.0851	1.0851
H3	1.1042	2.1597		1.7619	1.7619	2.8011	2.8011
H4	1.0963	2.1507	1.7619		1.7734	3.1027	2.5170
H5	1.0963	2.1507	1.7619	1.7734		2.5170	3.1027
H6	2.2473	1.0851	2.8011	3.1027	2.5170		1.8562
H7	2.2473	1.0851	2.8011	2.5170	3.1027	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.011	C1	C2	H7	121.011
C2	C1	H3	112.081	C2	C1	H4	111.846
C2	C1	H5	111.846	H3	C1	H4	106.388
H3	C1	H5	106.388	H4	C1	H5	107.955
H6	C2	H7	117.587

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	-0.538
2	C	-0.301
3	H	0.179
4	H	0.176
5	H	0.176
6	H	0.154
7	H	0.154

	x	y	z	Total
	0.119	-0.238	0.000	0.266
CHELPG
AIM
ESP

	x	y	z
x	2.285	-0.029	0.000
y	-0.029	3.556	0.000
z	0.000	0.000	3.152

<r²>	27.623
(<r²>)^1/2	5.256

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)