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	hartrees
Energy at 0K	-78.734593
Energy at 298.15K	-78.738390
HF Energy	-78.734593
Nuclear repulsion energy	36.714905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3039	17.29
2	A'	3055	2950	25.33
3	A'	2962	2860	27.34
4	A'	1549	1496	6.40
5	A'	1503	1452	0.65
6	A'	1457	1407	4.16
7	A'	1032	996	0.49
8	A'	1012	977	1.44
9	A'	449	433	66.35
10	A"	3250	3139	22.15
11	A"	3097	2990	21.48
12	A"	1557	1504	5.43
13	A"	1227	1185	3.86
14	A"	835	806	4.45
15	A"	111	108	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.701	0.000
C2	-0.011	0.801	0.000
H3	1.018	-1.108	0.000
H4	-0.513	-1.101	0.891
H5	-0.513	-1.101	-0.891
H6	0.068	1.354	-0.932
H7	0.068	1.354	0.932

	C1	C2	H3	H4	H5	H6	H7
C1		1.5025	1.1060	1.0978	1.0978	2.2576	2.2576
C2	1.5025		2.1689	2.1595	2.1595	1.0860	1.0860
H3	1.1060	2.1689		1.7709	1.7709	2.7985	2.7985
H4	1.0978	2.1595	1.7709		1.7814	3.1117	2.5224
H5	1.0978	2.1595	1.7709	1.7814		2.5224	3.1117
H6	2.2576	1.0860	2.7985	3.1117	2.5224		1.8636
H7	2.2576	1.0860	2.7985	2.5224	3.1117	1.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.569	C1	C2	H7	120.569
C2	C1	H3	111.595	C2	C1	H4	111.339
C2	C1	H5	111.339	H3	C1	H4	106.943
H3	C1	H5	106.943	H4	C1	H5	108.460
H6	C2	H7	118.180

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

using model chemistry: TPSSh/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	-0.647
2	C	-0.380
3	H	0.214
4	H	0.212
5	H	0.212
6	H	0.195
7	H	0.195

	x	y	z	Total
	0.142	-0.209	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	2.150	-0.013	0.000
y	-0.013	3.492	0.000
z	0.000	0.000	3.059

<r²>	27.847
(<r²>)^1/2	5.277

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

using model chemistry: TPSSh/3-21G*

States and conformations

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