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	hartrees
Energy at 0K	-79.193142
Energy at 298.15K	-79.196943
HF Energy	-79.193142
Nuclear repulsion energy	37.025458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3042	14.48
2	A'	3036	2937	21.51
3	A'	2945	2849	26.19
4	A'	1482	1434	2.64
5	A'	1467	1419	2.97
6	A'	1400	1354	1.71
7	A'	1061	1026	0.07
8	A'	981	949	0.66
9	A'	496	480	55.39
10	A"	3240	3135	13.46
11	A"	3078	2978	19.82
12	A"	1480	1431	5.61
13	A"	1195	1156	2.13
14	A"	812	786	1.61
15	A"	95	92	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.692	0.000
C2	-0.009	0.792	0.000
H3	1.012	-1.101	0.000
H4	-0.503	-1.098	0.884
H5	-0.503	-1.098	-0.884
H6	0.053	1.348	-0.924
H7	0.053	1.348	0.924

	C1	C2	H3	H4	H5	H6	H7
C1		1.4837	1.1000	1.0916	1.0916	2.2403	2.2403
C2	1.4837		2.1508	2.1447	2.1447	1.0803	1.0803
H3	1.1000	2.1508		1.7541	1.7541	2.7880	2.7880
H4	1.0916	2.1447	1.7541		1.7690	3.0929	2.5094
H5	1.0916	2.1447	1.7541	1.7690		2.5094	3.0929
H6	2.2403	1.0803	2.7880	3.0929	2.5094		1.8480
H7	2.2403	1.0803	2.7880	2.5094	3.0929	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.994	C1	C2	H7	120.994
C2	C1	H3	111.852	C2	C1	H4	111.877
C2	C1	H5	111.877	H3	C1	H4	106.333
H3	C1	H5	106.333	H4	C1	H5	108.238
H6	C2	H7	117.585

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.481
2	C	-0.766
3	H	0.207
4	H	0.199
5	H	0.199
6	H	0.320
7	H	0.320

	x	y	z	Total
	0.117	-0.302	0.000	0.324
CHELPG
AIM
ESP

	x	y	z
x	3.968	-0.071	0.000
y	-0.071	4.843	0.000
z	0.000	0.000	4.001

<r²>	27.845
(<r²>)^1/2	5.277

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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