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	hartrees
Energy at 0K	-79.144792
Energy at 298.15K	-79.148582
HF Energy	-79.144792
Nuclear repulsion energy	36.963364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3032	19.44
2	A'	3054	2940	28.97
3	A'	2966	2855	32.32
4	A'	1495	1439	6.09
5	A'	1473	1418	2.18
6	A'	1409	1357	3.50
7	A'	1080	1040	0.07
8	A'	984	948	0.77
9	A'	461	443	64.34
10	A"	3250	3129	21.69
11	A"	3100	2984	25.73
12	A"	1498	1442	6.90
13	A"	1196	1152	2.81
14	A"	816	785	3.16
15	A"	107	103	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.691	0.000
C2	-0.010	0.792	0.000
H3	1.011	-1.106	0.000
H4	-0.507	-1.101	0.885
H5	-0.507	-1.101	-0.885
H6	0.064	1.351	-0.926
H7	0.064	1.351	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4837	1.1025	1.0947	1.0947	2.2441	2.2441
C2	1.4837		2.1559	2.1482	2.1482	1.0842	1.0842
H3	1.1025	2.1559		1.7577	1.7577	2.7920	2.7920
H4	1.0947	2.1482	1.7577		1.7702	3.1016	2.5182
H5	1.0947	2.1482	1.7577	1.7702		2.5182	3.1016
H6	2.2441	1.0842	2.7920	3.1016	2.5182		1.8520
H7	2.2441	1.0842	2.7920	2.5182	3.1016	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.041	C1	C2	H7	121.041
C2	C1	H3	112.108	C2	C1	H4	111.967
C2	C1	H5	111.967	H3	C1	H4	106.261
H3	C1	H5	106.261	H4	C1	H5	107.914
H6	C2	H7	117.315

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

using model chemistry: B3PW91/6-311G*

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	-0.673
2	C	-0.444
3	H	0.228
4	H	0.227
5	H	0.227
6	H	0.218
7	H	0.218

	x	y	z	Total
	0.135	-0.240	0.000	0.275
CHELPG
AIM
ESP

	x	y	z
x	2.747	-0.031	0.000
y	-0.031	3.960	0.000
z	0.000	0.000	3.351

<r²>	27.704
(<r²>)^1/2	5.263

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

using model chemistry: B3PW91/6-311G*

States and conformations

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