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	hartrees
Energy at 0K	-79.168425
Energy at 298.15K	-79.172231
HF Energy	-79.168425
Nuclear repulsion energy	37.085553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3035	14.00
2	A'	3069	2940	19.01
3	A'	2982	2857	24.37
4	A'	1482	1420	2.83
5	A'	1466	1405	3.39
6	A'	1397	1338	2.21
7	A'	1082	1037	0.08
8	A'	979	938	0.60
9	A'	488	468	56.00
10	A"	3268	3131	11.96
11	A"	3115	2984	16.90
12	A"	1480	1418	6.05
13	A"	1193	1143	2.32
14	A"	810	776	2.02
15	A"	100	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.690	0.000
C2	-0.009	0.790	0.000
H3	1.011	-1.098	0.000
H4	-0.504	-1.096	0.884
H5	-0.504	-1.096	-0.884
H6	0.055	1.346	-0.924
H7	0.055	1.346	0.924

	C1	C2	H3	H4	H5	H6	H7
C1		1.4794	1.0988	1.0910	1.0910	2.2364	2.2364
C2	1.4794		2.1460	2.1402	2.1402	1.0804	1.0804
H3	1.0988	2.1460		1.7534	1.7534	2.7822	2.7822
H4	1.0910	2.1402	1.7534		1.7673	3.0890	2.5051
H5	1.0910	2.1402	1.7534	1.7673		2.5051	3.0890
H6	2.2364	1.0804	2.7822	3.0890	2.5051		1.8481
H7	2.2364	1.0804	2.7822	2.5051	3.0890	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.977	C1	C2	H7	120.977
C2	C1	H3	111.833	C2	C1	H4	111.855
C2	C1	H5	111.855	H3	C1	H4	106.396
H3	C1	H5	106.396	H4	C1	H5	108.183
H6	C2	H7	117.583

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.463
2	C	-0.749
3	H	0.207
4	H	0.205
5	H	0.205
6	H	0.298
7	H	0.298

	x	y	z	Total
	0.119	-0.288	0.000	0.312
CHELPG
AIM
ESP

	x	y	z
x	3.860	-0.062	0.000
y	-0.062	4.727	0.000
z	0.000	0.000	3.928

<r²>	27.638
(<r²>)^1/2	5.257

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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