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	hartrees
Energy at 0K	-79.166768
Energy at 298.15K	-79.170555
HF Energy	-79.166768
Nuclear repulsion energy	36.798905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3055	14.87
2	A'	3044	2954	22.57
3	A'	2951	2863	27.55
4	A'	1464	1421	0.55
5	A'	1439	1396	4.85
6	A'	1369	1328	1.65
7	A'	1068	1037	0.05
8	A'	958	930	0.65
9	A'	505	490	55.75
10	A"	3255	3158	14.21
11	A"	3092	3001	21.12
12	A"	1448	1405	5.27
13	A"	1179	1144	2.19
14	A"	805	781	1.57
15	A"	90	87	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.695	0.000
C2	-0.009	0.795	0.000
H3	1.020	-1.108	0.000
H4	-0.507	-1.103	0.892
H5	-0.507	-1.103	-0.892
H6	0.049	1.357	-0.932
H7	0.049	1.357	0.932

	C1	C2	H3	H4	H5	H6	H7
C1		1.4896	1.1086	1.1003	1.1003	2.2538	2.2538
C2	1.4896		2.1632	2.1558	2.1558	1.0896	1.0896
H3	1.1086	2.1632		1.7681	1.7681	2.8083	2.8083
H4	1.1003	2.1558	1.7681		1.7838	3.1123	2.5222
H5	1.1003	2.1558	1.7681	1.7838		2.5222	3.1123
H6	2.2538	1.0896	2.8083	3.1123	2.5222		1.8638
H7	2.2538	1.0896	2.8083	2.5222	3.1123	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.030	C1	C2	H7	121.030
C2	C1	H3	111.894	C2	C1	H4	111.806
C2	C1	H5	111.806	H3	C1	H4	106.347
H3	C1	H5	106.347	H4	C1	H5	108.318
H6	C2	H7	117.584

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

using model chemistry: B3LYP/aug-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	0.812
2	C	0.817
3	H	-0.210
4	H	-0.265
5	H	-0.265
6	H	-0.444
7	H	-0.444

	x	y	z
x	3.966	-0.074	0.000
y	-0.074	4.880	0.000
z	0.000	0.000	4.020

<r²>	28.104
(<r²>)^1/2	5.301

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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