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	hartrees
Energy at 0K	-79.173226
Energy at 298.15K	-79.177041
HF Energy	-79.173226
Nuclear repulsion energy	36.867228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3037	17.16
2	A'	3048	2941	27.83
3	A'	2957	2854	31.20
4	A'	1492	1440	2.55
5	A'	1476	1424	1.76
6	A'	1403	1354	0.23
7	A'	1063	1026	0.09
8	A'	977	943	0.39
9	A'	455	439	45.13
10	A"	3249	3135	19.42
11	A"	3094	2986	24.11
12	A"	1496	1444	2.86
13	A"	1198	1156	2.26
14	A"	800	772	1.55
15	A"	128	124	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	-0.648	0.000
C2	0.020	0.776	0.000
H3	1.010	-1.164	0.000
H4	-0.464	-1.153	0.863
H5	-0.464	-1.153	-0.863
H6	-0.160	1.352	-0.912
H7	-0.160	1.352	0.912

	C1	C2	H3	H4	H5	H6	H7
C1		1.4243	1.1163	1.1106	1.1106	2.2055	2.2055
C2	1.4243		2.1779	2.1682	2.1682	1.0937	1.0937
H3	1.1163	2.1779		1.7082	1.7082	2.9204	2.9204
H4	1.1106	2.1682	1.7082		1.7250	3.0850	2.5238
H5	1.1106	2.1682	1.7082	1.7250		2.5238	3.0850
H6	2.2055	1.0937	2.9204	3.0850	2.5238		1.8247
H7	2.2055	1.0937	2.9204	2.5238	3.0850	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.752	C1	C2	H7	121.752
C2	C1	H3	117.501	C2	C1	H4	117.048
C2	C1	H5	117.048	H3	C1	H4	100.182
H3	C1	H5	100.182	H4	C1	H5	101.900
H6	C2	H7	113.073

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.414
2	C	-0.297
3	H	0.145
4	H	0.144
5	H	0.144
6	H	0.139
7	H	0.139

	x	y	z	Total
	0.129	-0.214	0.000	0.250
CHELPG
AIM
ESP

	x	y	z
x	2.644	-0.011	0.000
y	-0.011	3.876	0.000
z	0.000	0.000	3.358

<r²>	27.608
(<r²>)^1/2	5.254

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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