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	hartrees
Energy at 0K	-78.706477
Energy at 298.15K	-78.710284
HF Energy	-78.706477
Nuclear repulsion energy	36.862495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3040	13.18
2	A'	3090	2950	19.65
3	A'	3002	2866	20.28
4	A'	1550	1479	8.68
5	A'	1505	1437	0.25
6	A'	1462	1396	8.32
7	A'	1059	1011	0.29
8	A'	1023	977	2.54
9	A'	462	441	71.43
10	A"	3292	3142	14.62
11	A"	3135	2992	15.60
12	A"	1557	1486	7.40
13	A"	1231	1175	4.59
14	A"	848	809	5.96
15	A"	101	97	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.697	0.000
C2	-0.010	0.797	0.000
H3	1.016	-1.104	0.000
H4	-0.511	-1.098	0.888
H5	-0.511	-1.098	-0.888
H6	0.062	1.349	-0.929
H7	0.062	1.349	0.929

	C1	C2	H3	H4	H5	H6	H7
C1		1.4935	1.1032	1.0956	1.0956	2.2479	2.2479
C2	1.4935		2.1594	2.1513	2.1513	1.0833	1.0833
H3	1.1032	2.1594		1.7659	1.7659	2.7908	2.7908
H4	1.0956	2.1513	1.7659		1.7762	3.1009	2.5129
H5	1.0956	2.1513	1.7659	1.7762		2.5129	3.1009
H6	2.2479	1.0833	2.7908	3.1009	2.5129		1.8585
H7	2.2479	1.0833	2.7908	2.5129	3.1009	1.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.645	C1	C2	H7	120.645
C2	C1	H3	111.646	C2	C1	H4	111.463
C2	C1	H5	111.463	H3	C1	H4	106.856
H3	C1	H5	106.856	H4	C1	H5	108.315
H6	C2	H7	118.141

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

using model chemistry: mPW1PW91/3-21G

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	-0.692
2	C	-0.398
3	H	0.228
4	H	0.226
5	H	0.226
6	H	0.205
7	H	0.205

	x	y	z	Total
	0.138	-0.215	0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	2.123	-0.016	0.000
y	-0.016	3.410	0.000
z	0.000	0.000	3.003

<r²>	27.639
(<r²>)^1/2	5.257

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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