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	hartrees
Energy at 0K	-79.144916
Energy at 298.15K	-79.148731
HF Energy	-79.144916
Nuclear repulsion energy	36.990450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3038	13.63
2	A'	3085	2945	21.55
3	A'	2996	2861	23.96
4	A'	1484	1417	2.93
5	A'	1469	1402	2.23
6	A'	1397	1334	1.34
7	A'	1087	1037	0.11
8	A'	979	935	0.51
9	A'	463	442	46.88
10	A"	3288	3139	12.69
11	A"	3133	2991	17.54
12	A"	1485	1418	4.09
13	A"	1194	1140	2.73
14	A"	808	772	2.28
15	A"	121	116	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.691	0.000
C2	-0.011	0.792	0.000
H3	1.010	-1.104	0.000
H4	-0.508	-1.098	0.885
H5	-0.508	-1.098	-0.885
H6	0.069	1.348	-0.926
H7	0.069	1.348	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4835	1.1014	1.0939	1.0939	2.2412	2.2412
C2	1.4835		2.1537	2.1458	2.1458	1.0828	1.0828
H3	1.1014	2.1537		1.7578	1.7578	2.7851	2.7851
H4	1.0939	2.1458	1.7578		1.7704	3.0980	2.5138
H5	1.0939	2.1458	1.7578	1.7704		2.5138	3.0980
H6	2.2412	1.0828	2.7851	3.0980	2.5138		1.8515
H7	2.2412	1.0828	2.7851	2.5138	3.0980	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.896	C1	C2	H7	120.896
C2	C1	H3	112.008	C2	C1	H4	111.837
C2	C1	H5	111.837	H3	C1	H4	106.392
H3	C1	H5	106.392	H4	C1	H5	108.043
H6	C2	H7	117.506

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

using model chemistry: mPW1PW91/6-31G(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	-0.435
2	C	-0.306
3	H	0.152
4	H	0.151
5	H	0.151
6	H	0.144
7	H	0.144

	x	y	z	Total
	0.121	-0.223	0.000	0.254
CHELPG
AIM
ESP

	x	y	z
x	2.623	-0.013	0.000
y	-0.013	3.812	0.000
z	0.000	0.000	3.312

<r²>	27.441
(<r²>)^1/2	5.238

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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