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	hartrees
Energy at 0K	-78.604611
Energy at 298.15K	-78.608712
HF Energy	-78.604611
Nuclear repulsion energy	37.005870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3279	19.57
2	A'	3201	3201	38.02
3	A'	3139	3139	34.53
4	A'	1604	1604	2.87
5	A'	1591	1591	1.98
6	A'	1527	1527	0.03
7	A'	1108	1108	0.15
8	A'	1074	1074	0.34
9	A'	568	568	36.24
10	A"	3378	3378	26.70
11	A"	3232	3232	31.74
12	A"	1607	1607	2.90
13	A"	1304	1304	1.91
14	A"	862	862	0.80
15	A"	217	217	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	-0.697	0.000
C2	-0.024	0.801	0.000
H3	0.989	-1.099	0.000
H4	-0.527	-1.091	0.879
H5	-0.527	-1.091	-0.879
H6	0.177	1.330	-0.914
H7	0.177	1.330	0.914

	C1	C2	H3	H4	H5	H6	H7
C1		1.4978	1.0905	1.0859	1.0859	2.2333	2.2333
C2	1.4978		2.1534	2.1450	2.1450	1.0756	1.0756
H3	1.0905	2.1534		1.7522	1.7522	2.7203	2.7203
H4	1.0859	2.1450	1.7522		1.7572	3.0937	2.5215
H5	1.0859	2.1450	1.7522	1.7572		2.5215	3.0937
H6	2.2333	1.0756	2.7203	3.0937	2.5215		1.8284
H7	2.2333	1.0756	2.7203	2.5215	3.0937	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	119.516	C1	C2	H7	119.516
C2	C1	H3	111.641	C2	C1	H4	111.241
C2	C1	H5	111.241	H3	C1	H4	107.245
H3	C1	H5	107.245	H4	C1	H5	108.019
H6	C2	H7	116.402

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

using model chemistry: ROHF/6-31G(2df,p)

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	-0.399
2	C	-0.304
3	H	0.137
4	H	0.140
5	H	0.140
6	H	0.143
7	H	0.143

	x	y	z	Total
	0.254	-0.161	0.000	0.301
CHELPG
AIM
ESP

<r²>	27.603
(<r²>)^1/2	5.254

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

using model chemistry: ROHF/6-31G(2df,p)

States and conformations

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