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	hartrees
Energy at 0K	-79.096863
Energy at 298.15K	-79.100681
HF Energy	-79.096863
Nuclear repulsion energy	37.016044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3034	15.97
2	A'	3097	2940	24.64
3	A'	3000	2848	26.47
4	A'	1512	1435	3.63
5	A'	1493	1417	2.63
6	A'	1424	1352	1.49
7	A'	1097	1041	0.11
8	A'	988	937	0.98
9	A'	450	427	56.26
10	A"	3298	3131	18.03
11	A"	3146	2986	20.58
12	A"	1513	1436	4.66
13	A"	1205	1144	2.95
14	A"	817	776	2.93
15	A"	131	124	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.690	0.000
C2	-0.012	0.791	0.000
H3	1.010	-1.104	0.000
H4	-0.509	-1.097	0.885
H5	-0.509	-1.097	-0.885
H6	0.073	1.347	-0.926
H7	0.073	1.347	0.926

	C1	C2	H3	H4	H5	H6	H7
C1		1.4810	1.1020	1.0938	1.0938	2.2393	2.2393
C2	1.4810		2.1527	2.1433	2.1433	1.0832	1.0832
H3	1.1020	2.1527		1.7578	1.7578	2.7826	2.7826
H4	1.0938	2.1433	1.7578		1.7708	3.0968	2.5125
H5	1.0938	2.1433	1.7578	1.7708		2.5125	3.0968
H6	2.2393	1.0832	2.7826	3.0968	2.5125		1.8512
H7	2.2393	1.0832	2.7826	2.5125	3.0968	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.899	C1	C2	H7	120.899
C2	C1	H3	112.070	C2	C1	H4	111.820
C2	C1	H5	111.820	H3	C1	H4	106.356
H3	C1	H5	106.356	H4	C1	H5	108.085
H6	C2	H7	117.407

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

using model chemistry: B1B95/6-31G*

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	-0.507
2	C	-0.332
3	H	0.174
4	H	0.172
5	H	0.172
6	H	0.160
7	H	0.160

	x	y	z	Total
	0.141	-0.232	0.000	0.272
CHELPG
AIM
ESP

	x	y	z
x	2.364	-0.017	0.000
y	-0.017	3.660	0.000
z	0.000	0.000	3.193

<r²>	27.445
(<r²>)^1/2	5.239

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

using model chemistry: B1B95/6-31G*

States and conformations

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