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	hartrees
Energy at 0K	-79.132737
Energy at 298.15K	-79.136539
HF Energy	-79.132737
Nuclear repulsion energy	36.810432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3043	13.64
2	A'	3066	2958	21.91
3	A'	2971	2867	26.04
4	A'	1456	1405	2.11
5	A'	1436	1385	3.61
6	A'	1370	1322	1.40
7	A'	1088	1049	0.17
8	A'	962	928	0.67
9	A'	465	448	46.38
10	A"	3264	3149	11.98
11	A"	3117	3008	17.12
12	A"	1449	1399	4.89
13	A"	1174	1133	2.69
14	A"	802	773	3.01
15	A"	118	114	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.692	0.000
C2	-0.012	0.793	0.000
H3	1.019	-1.107	0.000
H4	-0.510	-1.105	0.892
H5	-0.510	-1.105	-0.892
H6	0.071	1.354	-0.934
H7	0.071	1.354	0.934

	C1	C2	H3	H4	H5	H6	H7
C1		1.4848	1.1107	1.1025	1.1025	2.2505	2.2505
C2	1.4848		2.1612	2.1557	2.1557	1.0928	1.0928
H3	1.1107	2.1612		1.7700	1.7700	2.7977	2.7977
H4	1.1025	2.1557	1.7700		1.7848	3.1177	2.5269
H5	1.1025	2.1557	1.7700	1.7848		2.5269	3.1177
H6	2.2505	1.0928	2.7977	3.1177	2.5269		1.8684
H7	2.2505	1.0928	2.7977	2.5269	3.1177	1.8684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.889	C1	C2	H7	120.889
C2	C1	H3	111.944	C2	C1	H4	112.007
C2	C1	H5	112.007	H3	C1	H4	106.218
H3	C1	H5	106.218	H4	C1	H5	108.085
H6	C2	H7	117.485

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

using model chemistry: B3PW91/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	-0.108
2	C	-0.158
3	H	0.058
4	H	0.053
5	H	0.053
6	H	0.052
7	H	0.052

	x	y	z	Total
	0.131	-0.266	0.000	0.297
CHELPG
AIM
ESP

	x	y	z
x	2.626	-0.013	0.000
y	-0.013	3.966	0.000
z	0.000	0.000	3.371

<r²>	27.733
(<r²>)^1/2	5.266

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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