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	hartrees
Energy at 0K	-79.192230
Energy at 298.15K	-79.196031
HF Energy	-79.192230
Nuclear repulsion energy	37.019585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3039	15.60
2	A'	3035	2934	23.74
3	A'	2944	2846	27.48
4	A'	1482	1433	2.78
5	A'	1468	1419	2.45
6	A'	1401	1355	1.92
7	A'	1062	1026	0.07
8	A'	982	949	0.52
9	A'	488	471	51.64
10	A"	3241	3133	15.34
11	A"	3078	2975	21.82
12	A"	1481	1432	5.06
13	A"	1196	1156	2.31
14	A"	814	787	1.82
15	A"	99	95	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.692	0.000
C2	-0.009	0.792	0.000
H3	1.011	-1.103	0.000
H4	-0.504	-1.099	0.884
H5	-0.504	-1.099	-0.884
H6	0.055	1.348	-0.924
H7	0.055	1.348	0.924

	C1	C2	H3	H4	H5	H6	H7
C1		1.4839	1.1003	1.0918	1.0918	2.2403	2.2403
C2	1.4839		2.1522	2.1451	2.1451	1.0804	1.0804
H3	1.1003	2.1522		1.7542	1.7542	2.7883	2.7883
H4	1.0918	2.1451	1.7542		1.7689	3.0934	2.5099
H5	1.0918	2.1451	1.7542	1.7689		2.5099	3.0934
H6	2.2403	1.0804	2.7883	3.0934	2.5099		1.8483
H7	2.2403	1.0804	2.7883	2.5099	3.0934	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.967	C1	C2	H7	120.967
C2	C1	H3	111.928	C2	C1	H4	111.880
C2	C1	H5	111.880	H3	C1	H4	106.305
H3	C1	H5	106.305	H4	C1	H5	108.205
H6	C2	H7	117.607

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.253
2	C	-0.279
3	H	0.100
4	H	0.100
5	H	0.100
6	H	0.116
7	H	0.116

	x	y	z	Total
	0.111	-0.266	0.000	0.288
CHELPG
AIM
ESP	0.078	-0.265	0.000	0.276

	x	y	z
x	3.190	-0.035	0.000
y	-0.035	4.373	0.000
z	0.000	0.000	3.674

<r²>	27.770
(<r²>)^1/2	5.270

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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