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	hartrees
Energy at 0K	-78.633701
Energy at 298.15K	-78.637648
HF Energy	-78.633701
Nuclear repulsion energy	37.074901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2968	16.81
2	A'	3181	2890	34.02
3	A'	3114	2829	37.95
4	A'	1600	1454	3.73
5	A'	1583	1438	1.92
6	A'	1524	1384	0.12
7	A'	1099	999	0.29
8	A'	1068	970	0.26
9	A'	469	426	49.80
10	A"	3364	3057	22.08
11	A"	3215	2920	32.82
12	A"	1603	1456	4.53
13	A"	1295	1177	1.69
14	A"	862	783	0.76
15	A"	162	148	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.697	0.000
C2	-0.015	0.797	0.000
H3	0.998	-1.097	0.000
H4	-0.514	-1.092	0.877
H5	-0.514	-1.092	-0.877
H6	0.104	1.341	-0.917
H7	0.104	1.341	0.917

	C1	C2	H3	H4	H5	H6	H7
C1		1.4942	1.0886	1.0831	1.0831	2.2382	2.2382
C2	1.4942		2.1476	2.1410	2.1410	1.0728	1.0728
H3	1.0886	2.1476		1.7475	1.7475	2.7539	2.7539
H4	1.0831	2.1410	1.7475		1.7535	3.0848	2.5101
H5	1.0831	2.1410	1.7475	1.7535		2.5101	3.0848
H6	2.2382	1.0728	2.7539	3.0848	2.5101		1.8338
H7	2.2382	1.0728	2.7539	2.5101	3.0848	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.479	C1	C2	H7	120.479
C2	C1	H3	111.541	C2	C1	H4	111.349
C2	C1	H5	111.349	H3	C1	H4	107.152
H3	C1	H5	107.152	H4	C1	H5	108.082
H6	C2	H7	117.452

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.725
2	C	-0.787
3	H	0.232
4	H	0.256
5	H	0.256
6	H	0.384
7	H	0.384

	x	y	z	Total
	0.177	-0.198	0.000	0.266
CHELPG
AIM
ESP

	x	y	z
x	3.551	-0.019	0.000
y	-0.019	4.250	0.000
z	0.000	0.000	3.710

<r²>	27.716
(<r²>)^1/2	5.265

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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