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	hartrees
Energy at 0K	-79.159111
Energy at 298.15K	-79.162913
HF Energy	-79.159111
Nuclear repulsion energy	37.014713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3042	15.69
2	A'	3056	2947	22.34
3	A'	2967	2861	25.86
4	A'	1480	1427	4.10
5	A'	1463	1411	3.61
6	A'	1396	1347	3.14
7	A'	1076	1037	0.11
8	A'	978	943	0.60
9	A'	489	472	67.92
10	A"	3257	3141	13.69
11	A"	3103	2992	19.83
12	A"	1478	1425	6.40
13	A"	1189	1147	2.28
14	A"	814	785	2.83
15	A"	100	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.691	0.000
C2	-0.009	0.791	0.000
H3	1.013	-1.102	0.000
H4	-0.505	-1.098	0.885
H5	-0.505	-1.098	-0.885
H6	0.056	1.348	-0.926
H7	0.056	1.348	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4814	1.1015	1.0935	1.0935	2.2405	2.2405
C2	1.4814		2.1507	2.1443	2.1443	1.0829	1.0829
H3	1.1015	2.1507		1.7571	1.7571	2.7886	2.7886
H4	1.0935	2.1443	1.7571		1.7708	3.0955	2.5105
H5	1.0935	2.1443	1.7571	1.7708		2.5105	3.0955
H6	2.2405	1.0829	2.7886	3.0955	2.5105		1.8520
H7	2.2405	1.0829	2.7886	2.5105	3.0955	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.996	C1	C2	H7	120.996
C2	C1	H3	111.906	C2	C1	H4	111.886
C2	C1	H5	111.886	H3	C1	H4	106.350
H3	C1	H5	106.350	H4	C1	H5	108.128
H6	C2	H7	117.540

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

using model chemistry: B3PW91/TZVP

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	-0.341
2	C	-0.288
3	H	0.128
4	H	0.124
5	H	0.124
6	H	0.127
7	H	0.127

	x	y	z	Total
	0.138	-0.287	0.000	0.319
CHELPG
AIM
ESP

	x	y	z
x	3.184	-0.067	0.000
y	-0.067	4.196	0.000
z	0.000	0.000	3.555

<r²>	27.687
(<r²>)^1/2	5.262

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

using model chemistry: B3PW91/TZVP

States and conformations

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