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	hartrees
Energy at 0K	-79.149150
Energy at 298.15K	-79.152920
HF Energy	-79.149150
Nuclear repulsion energy	36.660578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3034	24.14
2	A'	3071	2952	40.85
3	A'	2979	2864	32.43
4	A'	1505	1447	11.03
5	A'	1471	1414	0.75
6	A'	1430	1374	11.35
7	A'	1073	1031	0.23
8	A'	996	957	1.59
9	A'	520	500	104.97
10	A"	3277	3150	34.37
11	A"	3122	3001	34.10
12	A"	1509	1451	10.22
13	A"	1200	1153	2.90
14	A"	822	790	8.10
15	A"	71	68	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.702	0.000
C2	-0.007	0.802	0.000
H3	1.020	-1.112	0.000
H4	-0.507	-1.107	0.890
H5	-0.507	-1.107	-0.890
H6	0.038	1.362	-0.932
H7	0.038	1.362	0.932

	C1	C2	H3	H4	H5	H6	H7
C1		1.5047	1.1057	1.0982	1.0982	2.2658	2.2658
C2	1.5047		2.1722	2.1651	2.1651	1.0881	1.0881
H3	1.1057	2.1722		1.7677	1.7677	2.8202	2.8202
H4	1.0982	2.1651	1.7677		1.7804	3.1169	2.5292
H5	1.0982	2.1651	1.7677	1.7804		2.5292	3.1169
H6	2.2658	1.0881	2.8202	3.1169	2.5292		1.8636
H7	2.2658	1.0881	2.8202	2.5292	3.1169	1.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.980	C1	C2	H7	120.980
C2	C1	H3	111.727	C2	C1	H4	111.616
C2	C1	H5	111.616	H3	C1	H4	106.652
H3	C1	H5	106.652	H4	C1	H5	108.303
H6	C2	H7	117.814

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

using model chemistry: B3LYP/SDD

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	-0.603
2	C	-0.413
3	H	0.209
4	H	0.207
5	H	0.207
6	H	0.197
7	H	0.197

	x	y	z	Total
	0.128	-0.320	0.000	0.345
CHELPG
AIM
ESP

	x	y	z
x	2.390	-0.061	0.000
y	-0.061	3.537	0.000
z	0.000	0.000	3.010

<r²>	27.909
(<r²>)^1/2	5.283

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

using model chemistry: B3LYP/SDD

States and conformations

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