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	hartrees
Energy at 0K	-79.098855
Energy at 298.15K	-79.102679
HF Energy	-78.992802
Nuclear repulsion energy	37.050882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	13.48
2	A'	3069	3069	19.88
3	A'	2983	2983	22.66
4	A'	1499	1499	3.03
5	A'	1484	1484	2.82
6	A'	1414	1414	1.70
7	A'	1073	1073	0.06
8	A'	988	988	0.63
9	A'	486	486	56.30
10	A"	3274	3274	11.40
11	A"	3114	3114	18.60
12	A"	1498	1498	5.81
13	A"	1205	1205	1.97
14	A"	818	818	1.51
15	A"	109	109	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.692	0.000
C2	-0.010	0.792	0.000
H3	1.010	-1.099	0.000
H4	-0.504	-1.097	0.883
H5	-0.504	-1.097	-0.883
H6	0.059	1.347	-0.923
H7	0.059	1.347	0.923

	C1	C2	H3	H4	H5	H6	H7
C1		1.4846	1.0976	1.0897	1.0897	2.2393	2.2393
C2	1.4846		2.1484	2.1430	2.1430	1.0787	1.0787
H3	1.0976	2.1484		1.7525	1.7525	2.7813	2.7813
H4	1.0897	2.1430	1.7525		1.7661	3.0901	2.5080
H5	1.0897	2.1430	1.7525	1.7661		2.5080	3.0901
H6	2.2393	1.0787	2.7813	3.0901	2.5080		1.8452
H7	2.2393	1.0787	2.7813	2.5080	3.0901	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.940	C1	C2	H7	120.940
C2	C1	H3	111.735	C2	C1	H4	111.780
C2	C1	H5	111.780	H3	C1	H4	106.492
H3	C1	H5	106.492	H4	C1	H5	108.255
H6	C2	H7	117.584

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.333
2	C	-0.410
3	H	0.152
4	H	0.146
5	H	0.146
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.128	-0.290	0.000	0.317
CHELPG
AIM
ESP

	x	y	z
x	3.772	-0.055	0.000
y	-0.055	4.512	0.000
z	0.000	0.000	3.778

<r²>	27.814
(<r²>)^1/2	5.274

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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