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	hartrees
Energy at 0K	-79.149103
Energy at 298.15K	-79.152873
HF Energy	-79.149103
Nuclear repulsion energy	36.663342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3033	23.94
2	A'	3071	2952	40.89
3	A'	2979	2864	32.38
4	A'	1505	1447	10.96
5	A'	1471	1414	0.74
6	A'	1430	1374	11.43
7	A'	1073	1031	0.23
8	A'	996	957	1.61
9	A'	520	500	105.86
10	A"	3277	3150	34.07
11	A"	3122	3000	33.99
12	A"	1509	1451	10.22
13	A"	1200	1154	2.89
14	A"	822	790	8.18
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	-1.111	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		1.5045	1.1057	1.0982	1.0982	2.2656	2.2656
C2	1.5045		2.1720	2.1649	2.1649	1.0881	1.0881
H3	1.1057	2.1720		1.7677	1.7677	2.8199	2.8199
H4	1.0982	2.1649	1.7677		1.7804	3.1166	2.5290
H5	1.0982	2.1649	1.7677	1.7804		2.5290	3.1166
H6	2.2656	1.0881	2.8199	3.1166	2.5290		1.8636
H7	2.2656	1.0881	2.8199	2.5290	3.1166	1.8636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.980	C1	C2	H7	120.980
C2	C1	H3	111.723	C2	C1	H4	111.614
C2	C1	H5	111.614	H3	C1	H4	106.655
H3	C1	H5	106.655	H4	C1	H5	108.306
H6	C2	H7	117.815

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

using model chemistry: B3LYP/LANL2DZ

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	-0.606
2	C	-0.417
3	H	0.210
4	H	0.208
5	H	0.208
6	H	0.198
7	H	0.198

	x	y	z	Total
	0.128	-0.321	0.000	0.345
CHELPG
AIM
ESP

	x	y	z
x	2.376	-0.060	0.000
y	-0.060	3.534	0.000
z	0.000	0.000	3.009

<r²>	27.903
(<r²>)^1/2	5.282

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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