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	hartrees
Energy at 0K	-79.033899
Energy at 298.15K	-79.037668
HF Energy	-79.033899
Nuclear repulsion energy	36.641262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3062	14.00
2	A'	2985	2968	21.23
3	A'	2880	2864	26.58
4	A'	1408	1400	1.69
5	A'	1387	1379	3.34
6	A'	1322	1314	1.47
7	A'	1070	1064	0.28
8	A'	928	922	0.87
9	A'	463	460	44.14
10	A"	3187	3168	12.82
11	A"	3040	3022	16.36
12	A"	1400	1392	4.40
13	A"	1137	1131	2.79
14	A"	779	774	3.17
15	A"	118	117	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.692	0.000
C2	-0.012	0.795	0.000
H3	1.026	-1.114	0.000
H4	-0.510	-1.112	0.899
H5	-0.510	-1.112	-0.899
H6	0.069	1.360	-0.941
H7	0.069	1.360	0.941

	C1	C2	H3	H4	H5	H6	H7
C1		1.4869	1.1201	1.1104	1.1104	2.2588	2.2588
C2	1.4869		2.1728	2.1664	2.1664	1.1003	1.1003
H3	1.1201	2.1728		1.7793	1.7793	2.8147	2.8147
H4	1.1104	2.1664	1.7793		1.7984	3.1355	2.5393
H5	1.1104	2.1664	1.7793	1.7984		2.5393	3.1355
H6	2.2588	1.1003	2.8147	3.1355	2.5393		1.8813
H7	2.2588	1.1003	2.8147	2.5393	3.1355	1.8813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.903	C1	C2	H7	120.903
C2	C1	H3	112.147	C2	C1	H4	112.233
C2	C1	H5	112.233	H3	C1	H4	105.824
H3	C1	H5	105.824	H4	C1	H5	108.153
H6	C2	H7	117.498

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.081
2	C	-0.134
3	H	0.050
4	H	0.044
5	H	0.044
6	H	0.038
7	H	0.038

	x	y	z	Total
	0.130	-0.302	0.000	0.329
CHELPG
AIM
ESP

	x	y	z
x	2.690	-0.028	0.000
y	-0.028	4.176	0.000
z	0.000	0.000	3.478

<r²>	27.972
(<r²>)^1/2	5.289

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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