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	hartrees
Energy at 0K	-79.033898
Energy at 298.15K	-79.037666
HF Energy	-79.033898
Nuclear repulsion energy	36.635508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3062	13.97
2	A'	2985	2967	21.14
3	A'	2881	2864	26.36
4	A'	1408	1400	1.69
5	A'	1387	1379	3.36
6	A'	1320	1312	1.47
7	A'	1069	1063	0.28
8	A'	927	921	0.85
9	A'	462	459	44.17
10	A"	3188	3169	12.74
11	A"	3039	3021	16.33
12	A"	1400	1392	4.39
13	A"	1137	1130	2.78
14	A"	779	774	3.16
15	A"	118	118	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.692	0.000
C2	-0.012	0.795	0.000
H3	1.026	-1.113	0.000
H4	-0.510	-1.112	0.899
H5	-0.510	-1.112	-0.899
H6	0.067	1.360	-0.941
H7	0.067	1.360	0.941

	C1	C2	H3	H4	H5	H6	H7
C1		1.4875	1.1199	1.1104	1.1104	2.2591	2.2591
C2	1.4875		2.1725	2.1663	2.1663	1.1004	1.1004
H3	1.1199	2.1725		1.7801	1.7801	2.8147	2.8147
H4	1.1104	2.1663	1.7801		1.7987	3.1351	2.5384
H5	1.1104	2.1663	1.7801	1.7987		2.5384	3.1351
H6	2.2591	1.1004	2.8147	3.1351	2.5384		1.8821
H7	2.2591	1.1004	2.8147	2.5384	3.1351	1.8821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.879	C1	C2	H7	120.879
C2	C1	H3	112.088	C2	C1	H4	112.180
C2	C1	H5	112.180	H3	C1	H4	105.905
H3	C1	H5	105.905	H4	C1	H5	108.172
H6	C2	H7	117.572

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.081
2	C	-0.134
3	H	0.050
4	H	0.044
5	H	0.044
6	H	0.039
7	H	0.039

	x	y	z	Total
	0.128	-0.301	0.000	0.327
CHELPG
AIM
ESP

	x	y	z
x	2.690	-0.027	0.000
y	-0.027	4.173	0.000
z	0.000	0.000	3.478

<r²>	27.977
(<r²>)^1/2	5.289

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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