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	hartrees
Energy at 0K	-78.699945
Energy at 298.15K	-78.703740
HF Energy	-78.699945
Nuclear repulsion energy	36.814341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3038	13.77
2	A'	3070	2945	20.61
3	A'	2980	2859	21.69
4	A'	1541	1478	8.29
5	A'	1498	1437	0.23
6	A'	1454	1395	7.78
7	A'	1052	1009	0.30
8	A'	1017	976	2.57
9	A'	462	443	71.09
10	A"	3272	3139	15.76
11	A"	3114	2988	16.60
12	A"	1549	1486	7.11
13	A"	1224	1174	4.54
14	A"	844	809	5.94
15	A"	100	96	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.697	0.000
C2	-0.010	0.798	0.000
H3	1.017	-1.106	0.000
H4	-0.511	-1.099	0.890
H5	-0.511	-1.099	-0.890
H6	0.061	1.351	-0.931
H7	0.061	1.351	0.931

	C1	C2	H3	H4	H5	H6	H7
C1		1.4948	1.1052	1.0973	1.0973	2.2508	2.2508
C2	1.4948		2.1627	2.1542	2.1542	1.0849	1.0849
H3	1.1052	2.1627		1.7682	1.7682	2.7956	2.7956
H4	1.0973	2.1542	1.7682		1.7791	3.1054	2.5164
H5	1.0973	2.1542	1.7682	1.7791		2.5164	3.1054
H6	2.2508	1.0849	2.7956	3.1054	2.5164		1.8610
H7	2.2508	1.0849	2.7956	2.5164	3.1054	1.8610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.667	C1	C2	H7	120.667
C2	C1	H3	111.691	C2	C1	H4	111.489
C2	C1	H5	111.489	H3	C1	H4	106.800
H3	C1	H5	106.800	H4	C1	H5	108.322
H6	C2	H7	118.109

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

using model chemistry: B3PW91/3-21G*

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	-0.680
2	C	-0.392
3	H	0.224
4	H	0.222
5	H	0.222
6	H	0.202
7	H	0.202

	x	y	z	Total
	0.137	-0.221	0.000	0.260
CHELPG
AIM
ESP

	x	y	z
x	2.137	-0.019	0.000
y	-0.019	3.448	0.000
z	0.000	0.000	3.024

<r²>	27.688
(<r²>)^1/2	5.262

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

using model chemistry: B3PW91/3-21G*

States and conformations

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