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	hartrees
Energy at 0K	-79.063618
Energy at 298.15K	-79.067388
HF Energy	-79.063618
Nuclear repulsion energy	36.869205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3060	16.13
2	A'	2974	2954	21.02
3	A'	2875	2855	25.84
4	A'	1430	1420	2.23
5	A'	1414	1404	3.17
6	A'	1342	1333	2.93
7	A'	1057	1050	0.20
8	A'	941	935	0.66
9	A'	482	479	51.33
10	A"	3179	3157	14.51
11	A"	3022	3001	18.20
12	A"	1427	1417	5.36
13	A"	1151	1144	2.61
14	A"	787	782	2.53
15	A"	101	100	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.691	0.000
C2	-0.009	0.792	0.000
H3	1.019	-1.108	0.000
H4	-0.505	-1.104	0.892
H5	-0.505	-1.104	-0.892
H6	0.052	1.353	-0.931
H7	0.052	1.353	0.931

	C1	C2	H3	H4	H5	H6	H7
C1		1.4834	1.1096	1.1003	1.1003	2.2473	2.2473
C2	1.4834		2.1609	2.1530	2.1530	1.0890	1.0890
H3	1.1096	2.1609		1.7652	1.7652	2.8038	2.8038
H4	1.1003	2.1530	1.7652		1.7831	3.1097	2.5196
H5	1.1003	2.1530	1.7652	1.7831		2.5196	3.1097
H6	2.2473	1.0890	2.8038	3.1097	2.5196		1.8629
H7	2.2473	1.0890	2.8038	2.5196	3.1097	1.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.000	C1	C2	H7	121.000
C2	C1	H3	112.089	C2	C1	H4	112.035
C2	C1	H5	112.035	H3	C1	H4	106.025
H3	C1	H5	106.025	H4	C1	H5	108.250
H6	C2	H7	117.588

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

using model chemistry: PBEPBE/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	-0.259
2	C	-0.270
3	H	0.102
4	H	0.103
5	H	0.103
6	H	0.111
7	H	0.111

	x	y	z	Total
	0.111	-0.300	0.000	0.320
CHELPG
AIM
ESP

	x	y	z
x	3.275	-0.048	0.000
y	-0.048	4.594	0.000
z	0.000	0.000	3.787

<r²>	27.897
(<r²>)^1/2	5.282

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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