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	hartrees
Energy at 0K	-79.040847
Energy at 298.15K	-79.044680
HF Energy	-79.040847
Nuclear repulsion energy	36.908032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3053	16.55
2	A'	3090	2956	28.28
3	A'	2996	2866	29.66
4	A'	1528	1461	8.07
5	A'	1503	1438	0.87
6	A'	1458	1394	6.01
7	A'	1106	1058	0.15
8	A'	1020	975	1.70
9	A'	502	480	69.23
10	A"	3302	3158	21.78
11	A"	3140	3004	22.71
12	A"	1533	1467	7.31
13	A"	1226	1173	3.77
14	A"	844	807	4.90
15	A"	99	95	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		1.4867	1.1041	1.0962	1.0962	2.2471	2.2471
C2	1.4867		2.1597	2.1506	2.1506	1.0849	1.0849
H3	1.1041	2.1597		1.7616	1.7616	2.8009	2.8009
H4	1.0962	2.1506	1.7616		1.7731	3.1026	2.5171
H5	1.0962	2.1506	1.7616	1.7731		2.5171	3.1026
H6	2.2471	1.0849	2.8009	3.1026	2.5171		1.8557
H7	2.2471	1.0849	2.8009	2.5171	3.1026	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.017	C1	C2	H7	121.017
C2	C1	H3	112.097	C2	C1	H4	111.854
C2	C1	H5	111.854	H3	C1	H4	106.377
H3	C1	H5	106.377	H4	C1	H5	107.941
H6	C2	H7	117.570

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

using model chemistry: HSEh1PBE/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	-0.530
2	C	-0.296
3	H	0.176
4	H	0.173
5	H	0.173
6	H	0.152
7	H	0.152

	x	y	z	Total
	0.118	-0.236	0.000	0.264
CHELPG
AIM
ESP

	x	y	z
x	2.287	-0.029	0.000
y	-0.029	3.559	0.000
z	0.000	0.000	3.156

<r²>	27.622
(<r²>)^1/2	5.256

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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