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	hartrees
Energy at 0K	-79.114993
Energy at 298.15K	-79.118733
HF Energy	-79.114993
Nuclear repulsion energy	36.724968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3093	20.34
2	A'	2988	2988	28.45
3	A'	2889	2889	36.00
4	A'	1436	1436	0.56
5	A'	1411	1411	4.25
6	A'	1340	1340	1.20
7	A'	1058	1058	0.05
8	A'	935	935	0.62
9	A'	486	486	51.97
10	A"	3200	3200	22.10
11	A"	3041	3041	25.64
12	A"	1421	1421	4.64
13	A"	1156	1156	2.17
14	A"	792	792	1.44
15	A"	81	81	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.694	0.000
C2	-0.009	0.795	0.000
H3	1.023	-1.111	0.000
H4	-0.507	-1.106	0.896
H5	-0.507	-1.106	-0.896
H6	0.051	1.358	-0.936
H7	0.051	1.358	0.936

	C1	C2	H3	H4	H5	H6	H7
C1		1.4898	1.1133	1.1041	1.1041	2.2566	2.2566
C2	1.4898		2.1678	2.1597	2.1597	1.0936	1.0936
H3	1.1133	2.1678		1.7731	1.7731	2.8136	2.8136
H4	1.1041	2.1597	1.7731		1.7911	3.1203	2.5266
H5	1.1041	2.1597	1.7731	1.7911		2.5266	3.1203
H6	2.2566	1.0936	2.8136	3.1203	2.5266		1.8717
H7	2.2566	1.0936	2.8136	2.5266	3.1203	1.8717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.966	C1	C2	H7	120.966
C2	C1	H3	111.960	C2	C1	H4	111.878
C2	C1	H5	111.878	H3	C1	H4	106.188
H3	C1	H5	106.188	H4	C1	H5	108.405
H6	C2	H7	117.677

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

using model chemistry: B97D3/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	0.639
2	C	0.721
3	H	-0.142
4	H	-0.200
5	H	-0.200
6	H	-0.408
7	H	-0.408

	x	y	z	Total
	0.109	-0.307	0.000	0.326
CHELPG
AIM
ESP

	x	y	z
x	4.077	-0.081	0.000
y	-0.081	5.054	0.000
z	0.000	0.000	4.102

<r²>	28.115
(<r²>)^1/2	5.302

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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