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	hartrees
Energy at 0K	-79.197835
Energy at 298.15K	-79.201643
HF Energy	-79.197835
Nuclear repulsion energy	36.960637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	17.19
2	A'	3038	3038	25.08
3	A'	2946	2946	29.81
4	A'	1490	1490	2.96
5	A'	1475	1475	2.25
6	A'	1403	1403	0.98
7	A'	1061	1061	0.06
8	A'	977	977	0.53
9	A'	477	477	53.91
10	A"	3235	3235	17.61
11	A"	3082	3082	23.18
12	A"	1491	1491	4.55
13	A"	1198	1198	2.04
14	A"	804	804	1.56
15	A"	113	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.693	0.000
C2	-0.011	0.793	0.000
H3	1.012	-1.103	0.000
H4	-0.507	-1.098	0.886
H5	-0.507	-1.098	-0.886
H6	0.064	1.350	-0.926
H7	0.064	1.350	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4865	1.1015	1.0931	1.0931	2.2443	2.2443
C2	1.4865		2.1542	2.1468	2.1468	1.0830	1.0830
H3	1.1015	2.1542		1.7581	1.7581	2.7878	2.7878
H4	1.0931	2.1468	1.7581		1.7719	3.0985	2.5137
H5	1.0931	2.1468	1.7581	1.7719		2.5137	3.0985
H6	2.2443	1.0830	2.7878	3.0985	2.5137		1.8523
H7	2.2443	1.0830	2.7878	2.5137	3.0985	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.915	C1	C2	H7	120.915
C2	C1	H3	111.824	C2	C1	H4	111.742
C2	C1	H5	111.742	H3	C1	H4	106.471
H3	C1	H5	106.471	H4	C1	H5	108.286
H6	C2	H7	117.564

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.119
2	C	-0.203
3	H	0.058
4	H	0.056
5	H	0.056
6	H	0.075
7	H	0.075

	x	y	z	Total
	0.128	-0.266	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	3.406	-0.053	0.000
y	-0.053	4.471	0.000
z	0.000	0.000	3.736

<r²>	27.760
(<r²>)^1/2	5.269

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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