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	hartrees
Energy at 0K	-78.628991
Energy at 298.15K	-78.632930
HF Energy	-78.628991
Nuclear repulsion energy	37.058069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2955	16.80
2	A'	3181	2877	34.02
3	A'	3113	2816	38.01
4	A'	1600	1447	3.78
5	A'	1583	1432	1.86
6	A'	1523	1378	0.11
7	A'	1099	994	0.30
8	A'	1068	966	0.25
9	A'	468	423	49.86
10	A"	3364	3043	22.12
11	A"	3215	2908	32.74
12	A"	1602	1450	4.52
13	A"	1295	1171	1.69
14	A"	861	779	0.76
15	A"	162	147	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.698	0.000
C2	-0.015	0.797	0.000
H3	0.998	-1.097	0.000
H4	-0.514	-1.092	0.877
H5	-0.514	-1.092	-0.877
H6	0.104	1.342	-0.917
H7	0.104	1.342	0.917

	C1	C2	H3	H4	H5	H6	H7
C1		1.4949	1.0892	1.0836	1.0836	2.2394	2.2394
C2	1.4949		2.1483	2.1418	2.1418	1.0733	1.0733
H3	1.0892	2.1483		1.7485	1.7485	2.7551	2.7551
H4	1.0836	2.1418	1.7485		1.7545	3.0862	2.5113
H5	1.0836	2.1418	1.7485	1.7545		2.5113	3.0862
H6	2.2394	1.0733	2.7551	3.0862	2.5113		1.8343
H7	2.2394	1.0733	2.7551	2.5113	3.0862	1.8343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.496	C1	C2	H7	120.496
C2	C1	H3	111.519	C2	C1	H4	111.333
C2	C1	H5	111.333	H3	C1	H4	107.167
H3	C1	H5	107.167	H4	C1	H5	108.107
H6	C2	H7	117.419

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

using model chemistry: HF/daug-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	-0.604
2	C	-1.763
3	H	0.395
4	H	0.437
5	H	0.437
6	H	0.549
7	H	0.549

	x	y	z	Total
	0.177	-0.199	0.000	0.266
CHELPG
AIM
ESP

	x	y	z
x	3.558	-0.019	0.000
y	-0.019	4.257	0.000
z	0.000	0.000	3.716

<r²>	27.737
(<r²>)^1/2	5.267

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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