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	hartrees
Energy at 0K	-79.079543
Energy at 298.15K	-79.083348
HF Energy	-79.079543
Nuclear repulsion energy	37.065941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	13.31
2	A'	3064	3064	18.50
3	A'	2976	2976	22.67
4	A'	1477	1477	3.11
5	A'	1460	1460	3.39
6	A'	1391	1391	3.03
7	A'	1086	1086	0.11
8	A'	972	972	0.62
9	A'	490	490	57.73
10	A"	3263	3263	11.22
11	A"	3111	3111	16.38
12	A"	1475	1475	6.66
13	A"	1188	1188	2.35
14	A"	808	808	2.19
15	A"	102	102	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.689	0.000
C2	-0.010	0.789	0.000
H3	1.012	-1.099	0.000
H4	-0.504	-1.097	0.885
H5	-0.504	-1.097	-0.885
H6	0.055	1.347	-0.925
H7	0.055	1.347	0.925

	C1	C2	H3	H4	H5	H6	H7
C1		1.4789	1.1002	1.0923	1.0923	2.2374	2.2374
C2	1.4789		2.1468	2.1414	2.1414	1.0818	1.0818
H3	1.1002	2.1468		1.7550	1.7550	2.7841	2.7841
H4	1.0923	2.1414	1.7550		1.7693	3.0918	2.5072
H5	1.0923	2.1414	1.7550	1.7693		2.5072	3.0918
H6	2.2374	1.0818	2.7841	3.0918	2.5072		1.8499
H7	2.2374	1.0818	2.7841	2.5072	3.0918	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.008	C1	C2	H7	121.008
C2	C1	H3	111.849	C2	C1	H4	111.903
C2	C1	H5	111.903	H3	C1	H4	106.340
H3	C1	H5	106.340	H4	C1	H5	108.170
H6	C2	H7	117.517

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.249
2	C	-0.381
3	H	0.130
4	H	0.123
5	H	0.123
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.123	-0.300	0.000	0.324
CHELPG
AIM
ESP

	x	y	z
x	3.788	-0.059	0.000
y	-0.059	4.573	0.000
z	0.000	0.000	3.812

<r²>	27.678
(<r²>)^1/2	5.261

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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