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	hartrees
Energy at 0K	-79.089632
Energy at 298.15K	-79.093438
HF Energy	-79.089632
Nuclear repulsion energy	37.072660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3042	13.88
2	A'	3064	2947	18.76
3	A'	2976	2862	24.30
4	A'	1477	1420	2.57
5	A'	1460	1405	3.75
6	A'	1391	1338	2.45
7	A'	1084	1042	0.08
8	A'	975	938	0.60
9	A'	491	473	56.21
10	A"	3263	3138	11.64
11	A"	3111	2992	16.52
12	A"	1474	1417	6.22
13	A"	1190	1144	2.35
14	A"	808	777	2.08
15	A"	100	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.689	0.000
C2	-0.009	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	0.054	1.346	-0.925
H7	0.054	1.346	0.925

	C1	C2	H3	H4	H5	H6	H7
C1		1.4788	1.1000	1.0921	1.0921	2.2368	2.2368
C2	1.4788		2.1465	2.1410	2.1410	1.0814	1.0814
H3	1.1000	2.1465		1.7547	1.7547	2.7838	2.7838
H4	1.0921	2.1410	1.7547		1.7691	3.0907	2.5060
H5	1.0921	2.1410	1.7547	1.7691		2.5060	3.0907
H6	2.2368	1.0814	2.7838	3.0907	2.5060		1.8497
H7	2.2368	1.0814	2.7838	2.5060	3.0907	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.988	C1	C2	H7	120.988
C2	C1	H3	111.847	C2	C1	H4	111.888
C2	C1	H5	111.888	H3	C1	H4	106.351
H3	C1	H5	106.351	H4	C1	H5	108.185
H6	C2	H7	117.575

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

using model chemistry: HSEh1PBE/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	-0.516
2	C	-0.783
3	H	0.219
4	H	0.214
5	H	0.214
6	H	0.326
7	H	0.326

	x	y	z	Total
	0.119	-0.292	0.000	0.316
CHELPG
AIM
ESP

	x	y	z
x	3.887	-0.065	0.000
y	-0.065	4.769	0.000
z	0.000	0.000	3.956

<r²>	27.679
(<r²>)^1/2	5.261

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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