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	hartrees
Energy at 0K	-79.194478
Energy at 298.15K	-79.198274
HF Energy	-79.194478
Nuclear repulsion energy	37.021367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3029	14.85
2	A'	3039	2925	22.58
3	A'	2947	2837	26.22
4	A'	1483	1427	2.70
5	A'	1468	1413	2.86
6	A'	1401	1349	1.98
7	A'	1063	1023	0.08
8	A'	981	944	0.60
9	A'	493	475	56.78
10	A"	3246	3124	13.77
11	A"	3082	2967	20.84
12	A"	1481	1425	5.40
13	A"	1196	1151	2.21
14	A"	814	784	1.78
15	A"	96	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	-0.646	0.000
C2	0.019	0.773	0.000
H3	1.008	-1.158	0.000
H4	-0.463	-1.148	0.862
H5	-0.463	-1.148	-0.862
H6	-0.156	1.347	-0.910
H7	-0.156	1.347	0.910

	C1	C2	H3	H4	H5	H6	H7
C1		1.4187	1.1136	1.1078	1.1078	2.1977	2.1977
C2	1.4187		2.1693	2.1599	2.1599	1.0899	1.0899
H3	1.1136	2.1693		1.7046	1.7046	2.9082	2.9082
H4	1.1078	2.1599	1.7046		1.7238	3.0755	2.5145
H5	1.1078	2.1599	1.7046	1.7238		2.5145	3.0755
H6	2.1977	1.0899	2.9082	3.0755	2.5145		1.8192
H7	2.1977	1.0899	2.9082	2.5145	3.0755	1.8192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.799	C1	C2	H7	121.799
C2	C1	H3	117.381	C2	C1	H4	116.962
C2	C1	H5	116.962	H3	C1	H4	100.229
H3	C1	H5	100.229	H4	C1	H5	102.164
H6	C2	H7	113.148

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

using model chemistry: B3LYP/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	-0.207
2	C	-0.262
3	H	0.089
4	H	0.085
5	H	0.085
6	H	0.105
7	H	0.105

	x	y	z	Total
	0.118	-0.285	0.000	0.309
CHELPG
AIM
ESP

	x	y	z
x	3.423	-0.059	0.000
y	-0.059	4.466	0.000
z	0.000	0.000	3.735

<r²>	27.810
(<r²>)^1/2	5.274

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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