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	hartrees
Energy at 0K	-79.169923
Energy at 298.15K	-79.173725
HF Energy	-79.169923
Nuclear repulsion energy	37.085399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3170	14.21
2	A'	3073	3073	19.86
3	A'	2986	2986	23.74
4	A'	1483	1483	2.89
5	A'	1467	1467	3.34
6	A'	1398	1398	2.58
7	A'	1084	1084	0.09
8	A'	979	979	0.54
9	A'	487	487	56.42
10	A"	3273	3273	11.97
11	A"	3119	3119	17.53
12	A"	1481	1481	5.86
13	A"	1194	1194	2.44
14	A"	812	812	2.26
15	A"	102	102	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.690	0.000
C2	-0.010	0.790	0.000
H3	1.010	-1.099	0.000
H4	-0.504	-1.096	0.884
H5	-0.504	-1.096	-0.884
H6	0.057	1.346	-0.924
H7	0.057	1.346	0.924

	C1	C2	H3	H4	H5	H6	H7
C1		1.4793	1.0989	1.0911	1.0911	2.2362	2.2362
C2	1.4793		2.1462	2.1403	2.1403	1.0805	1.0805
H3	1.0989	2.1462		1.7534	1.7534	2.7816	2.7816
H4	1.0911	2.1403	1.7534		1.7673	3.0893	2.5056
H5	1.0911	2.1403	1.7534	1.7673		2.5056	3.0893
H6	2.2362	1.0805	2.7816	3.0893	2.5056		1.8481
H7	2.2362	1.0805	2.7816	2.5056	3.0893	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.970	C1	C2	H7	120.970
C2	C1	H3	111.854	C2	C1	H4	111.863
C2	C1	H5	111.863	H3	C1	H4	106.385
H3	C1	H5	106.385	H4	C1	H5	108.164
H6	C2	H7	117.569

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.202
2	C	-0.232
3	H	0.086
4	H	0.083
5	H	0.083
6	H	0.092
7	H	0.092

	x	y	z	Total
	0.121	-0.275	0.000	0.301
CHELPG
AIM
ESP

	x	y	z
x	3.373	-0.052	0.000
y	-0.052	4.381	0.000
z	0.000	0.000	3.679

<r²>	27.598
(<r²>)^1/2	5.253

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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