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	hartrees
Energy at 0K	-79.166308
Energy at 298.15K	-79.170120
HF Energy	-79.166308
Nuclear repulsion energy	37.055099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3026	15.13
2	A'	3076	2934	21.81
3	A'	2988	2850	24.99
4	A'	1488	1419	4.27
5	A'	1471	1403	3.65
6	A'	1404	1339	3.21
7	A'	1083	1033	0.09
8	A'	983	938	0.56
9	A'	488	465	67.35
10	A"	3275	3124	13.13
11	A"	3122	2979	19.25
12	A"	1486	1418	6.49
13	A"	1195	1140	2.33
14	A"	817	779	2.84
15	A"	103	98	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.690	0.000
C2	-0.010	0.790	0.000
H3	1.011	-1.100	0.000
H4	-0.505	-1.097	0.884
H5	-0.505	-1.097	-0.884
H6	0.057	1.347	-0.925
H7	0.057	1.347	0.925

	C1	C2	H3	H4	H5	H6	H7
C1		1.4803	1.0998	1.0921	1.0921	2.2380	2.2380
C2	1.4803		2.1479	2.1418	2.1418	1.0816	1.0816
H3	1.0998	2.1479		1.7553	1.7553	2.7841	2.7841
H4	1.0921	2.1418	1.7553		1.7684	3.0917	2.5074
H5	1.0921	2.1418	1.7553	1.7684		2.5074	3.0917
H6	2.2380	1.0816	2.7841	3.0917	2.5074		1.8500
H7	2.2380	1.0816	2.7841	2.5074	3.0917	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.967	C1	C2	H7	120.967
C2	C1	H3	111.865	C2	C1	H4	111.847
C2	C1	H5	111.847	H3	C1	H4	106.417
H3	C1	H5	106.417	H4	C1	H5	108.123
H6	C2	H7	117.574

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

using model chemistry: mPW1PW91/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	-0.332
2	C	-0.286
3	H	0.126
4	H	0.121
5	H	0.121
6	H	0.125
7	H	0.125

	x	y	z	Total
	0.139	-0.280	0.000	0.312
CHELPG
AIM
ESP

	x	y	z
x	3.152	-0.062	0.000
y	-0.062	4.139	0.000
z	0.000	0.000	3.526

<r²>	27.636
(<r²>)^1/2	5.257

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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