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	hartrees
Energy at 0K	-79.087467
Energy at 298.15K	-79.091277
HF Energy	-79.087467
Nuclear repulsion energy	37.042395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3041	14.96
2	A'	3071	2948	21.47
3	A'	2981	2862	24.81
4	A'	1482	1423	4.05
5	A'	1465	1406	4.12
6	A'	1398	1342	3.52
7	A'	1084	1041	0.10
8	A'	979	940	0.56
9	A'	491	471	68.34
10	A"	3270	3140	12.82
11	A"	3118	2993	18.81
12	A"	1480	1421	6.72
13	A"	1192	1144	2.33
14	A"	815	782	2.88
15	A"	102	98	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.690	0.000
C2	-0.010	0.790	0.000
H3	1.012	-1.100	0.000
H4	-0.505	-1.097	0.885
H5	-0.505	-1.097	-0.885
H6	0.056	1.347	-0.926
H7	0.056	1.347	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4797	1.1011	1.0932	1.0932	2.2384	2.2384
C2	1.4797		2.1485	2.1425	2.1425	1.0826	1.0826
H3	1.1011	2.1485		1.7567	1.7567	2.7858	2.7858
H4	1.0932	2.1425	1.7567		1.7702	3.0934	2.5082
H5	1.0932	2.1425	1.7567	1.7702		2.5082	3.0934
H6	2.2384	1.0826	2.7858	3.0934	2.5082		1.8518
H7	2.2384	1.0826	2.7858	2.5082	3.0934	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.976	C1	C2	H7	120.976
C2	C1	H3	111.881	C2	C1	H4	111.880
C2	C1	H5	111.880	H3	C1	H4	106.372
H3	C1	H5	106.372	H4	C1	H5	108.123
H6	C2	H7	117.572

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

using model chemistry: HSEh1PBE/TZVP

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	-0.344
2	C	-0.292
3	H	0.130
4	H	0.125
5	H	0.125
6	H	0.128
7	H	0.128

	x	y	z	Total
	0.138	-0.283	0.000	0.315
CHELPG
AIM
ESP

	x	y	z
x	3.177	-0.065	0.000
y	-0.065	4.180	0.000
z	0.000	0.000	3.556

<r²>	27.680
(<r²>)^1/2	5.261

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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