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	hartrees
Energy at 0K	-79.104464
Energy at 298.15K	-79.108291
HF Energy	-78.997141
Nuclear repulsion energy	37.058085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3178	14.04
2	A'	3075	3075	20.97
3	A'	2988	2988	23.69
4	A'	1499	1499	2.14
5	A'	1484	1484	3.56
6	A'	1413	1413	1.59
7	A'	1074	1074	0.05
8	A'	989	989	0.56
9	A'	487	487	56.27
10	A"	3281	3281	12.09
11	A"	3120	3120	19.42
12	A"	1496	1496	5.29
13	A"	1207	1207	2.04
14	A"	819	819	1.57
15	A"	113	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.692	0.000
C2	-0.010	0.792	0.000
H3	1.009	-1.099	0.000
H4	-0.505	-1.096	0.883
H5	-0.505	-1.096	-0.883
H6	0.061	1.346	-0.923
H7	0.061	1.346	0.923

	C1	C2	H3	H4	H5	H6	H7
C1		1.4843	1.0975	1.0897	1.0897	2.2383	2.2383
C2	1.4843		2.1483	2.1423	2.1423	1.0784	1.0784
H3	1.0975	2.1483		1.7526	1.7526	2.7797	2.7797
H4	1.0897	2.1423	1.7526		1.7662	3.0892	2.5068
H5	1.0897	2.1423	1.7526	1.7662		2.5068	3.0892
H6	2.2383	1.0784	2.7797	3.0892	2.5068		1.8453
H7	2.2383	1.0784	2.7797	2.5068	3.0892	1.8453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.893	C1	C2	H7	120.893
C2	C1	H3	111.748	C2	C1	H4	111.747
C2	C1	H5	111.747	H3	C1	H4	106.512
H3	C1	H5	106.512	H4	C1	H5	108.274
H6	C2	H7	117.649

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.215
2	C	-0.235
3	H	0.089
4	H	0.085
5	H	0.085
6	H	0.095
7	H	0.095

	x	y	z	Total
	0.127	-0.266	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	3.375	-0.048	0.000
y	-0.048	4.353	0.000
z	0.000	0.000	3.681

<r²>	27.772
(<r²>)^1/2	5.270

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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