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	hartrees
Energy at 0K	-79.147078
Energy at 298.15K	-79.150879
HF Energy	-79.147078
Nuclear repulsion energy	36.962725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3036	15.52
2	A'	3091	2942	21.96
3	A'	3003	2859	26.01
4	A'	1494	1422	3.81
5	A'	1475	1404	4.18
6	A'	1406	1339	2.90
7	A'	1088	1035	0.10
8	A'	981	934	0.76
9	A'	484	461	75.81
10	A"	3295	3136	13.31
11	A"	3140	2989	19.50
12	A"	1490	1419	7.12
13	A"	1195	1138	2.31
14	A"	816	777	3.20
15	A"	103	98	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.693	0.000
C2	-0.010	0.793	0.000
H3	1.013	-1.103	0.000
H4	-0.507	-1.099	0.886
H5	-0.507	-1.099	-0.886
H6	0.058	1.350	-0.927
H7	0.058	1.350	0.927

	C1	C2	H3	H4	H5	H6	H7
C1		1.4852	1.1014	1.0941	1.0941	2.2441	2.2441
C2	1.4852		2.1535	2.1470	2.1470	1.0837	1.0837
H3	1.1014	2.1535		1.7589	1.7589	2.7906	2.7906
H4	1.0941	2.1470	1.7589		1.7715	3.0987	2.5136
H5	1.0941	2.1470	1.7589	1.7715		2.5136	3.0987
H6	2.2441	1.0837	2.7906	3.0987	2.5136		1.8537
H7	2.2441	1.0837	2.7906	2.5136	3.0987	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.958	C1	C2	H7	120.958
C2	C1	H3	111.870	C2	C1	H4	111.797
C2	C1	H5	111.797	H3	C1	H4	106.475
H3	C1	H5	106.475	H4	C1	H5	108.111
H6	C2	H7	117.582

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.610
2	C	-0.232
3	H	0.179
4	H	0.175
5	H	0.175
6	H	0.157
7	H	0.157

	x	y	z	Total
	0.144	-0.302	0.000	0.335
CHELPG
AIM
ESP

	x	y	z
x	3.251	-0.064	0.000
y	-0.064	4.076	0.000
z	0.000	0.000	3.386

<r²>	27.790
(<r²>)^1/2	5.272

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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