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	hartrees
Energy at 0K	-79.193145
Energy at 298.15K	-79.196959
HF Energy	-79.193145
Nuclear repulsion energy	37.024220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3041	14.44
2	A'	3034	2936	21.52
3	A'	2943	2848	26.23
4	A'	1482	1434	2.76
5	A'	1467	1419	2.83
6	A'	1401	1355	1.70
7	A'	1061	1026	0.07
8	A'	982	950	0.67
9	A'	495	478	55.39
10	A"	3239	3134	13.39
11	A"	3077	2977	19.83
12	A"	1480	1432	5.61
13	A"	1195	1156	2.12
14	A"	813	786	1.59
15	A"	103	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.692	0.000
C2	-0.009	0.792	0.000
H3	1.012	-1.101	0.000
H4	-0.503	-1.098	0.885
H5	-0.503	-1.098	-0.885
H6	0.051	1.348	-0.924
H7	0.051	1.348	0.924

	C1	C2	H3	H4	H5	H6	H7
C1		1.4837	1.1001	1.0917	1.0917	2.2403	2.2403
C2	1.4837		2.1510	2.1448	2.1448	1.0803	1.0803
H3	1.1001	2.1510		1.7542	1.7542	2.7888	2.7888
H4	1.0917	2.1448	1.7542		1.7693	3.0927	2.5088
H5	1.0917	2.1448	1.7542	1.7693		2.5088	3.0927
H6	2.2403	1.0803	2.7888	3.0927	2.5088		1.8484
H7	2.2403	1.0803	2.7888	2.5088	3.0927	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.988	C1	C2	H7	120.988
C2	C1	H3	111.853	C2	C1	H4	111.876
C2	C1	H5	111.876	H3	C1	H4	106.323
H3	C1	H5	106.323	H4	C1	H5	108.259
H6	C2	H7	117.624

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

using model chemistry: B3LYPultrafine/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	-0.481
2	C	-0.766
3	H	0.207
4	H	0.199
5	H	0.199
6	H	0.321
7	H	0.321

	x	y	z	Total
	0.115	-0.302	0.000	0.323
CHELPG
AIM
ESP

	x	y	z
x	3.969	-0.072	0.000
y	-0.072	4.843	0.000
z	0.000	0.000	4.001

<r²>	27.846
(<r²>)^1/2	5.277

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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