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	hartrees
Energy at 0K	-79.165343
Energy at 298.15K	-79.169148
HF Energy	-79.165343
Nuclear repulsion energy	37.085460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	13.62
2	A'	3068	3068	19.30
3	A'	2982	2982	23.47
4	A'	1484	1484	3.39
5	A'	1467	1467	2.99
6	A'	1398	1398	2.73
7	A'	1083	1083	0.09
8	A'	977	977	0.60
9	A'	489	489	57.33
10	A"	3267	3267	11.93
11	A"	3114	3114	17.25
12	A"	1482	1482	6.51
13	A"	1192	1192	2.30
14	A"	811	811	2.09
15	A"	101	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.690	0.000
C2	-0.009	0.790	0.000
H3	1.010	-1.099	0.000
H4	-0.504	-1.096	0.883
H5	-0.504	-1.096	-0.883
H6	0.055	1.346	-0.924
H7	0.055	1.346	0.924

	C1	C2	H3	H4	H5	H6	H7
C1		1.4794	1.0987	1.0909	1.0909	2.2367	2.2367
C2	1.4794		2.1460	2.1404	2.1404	1.0805	1.0805
H3	1.0987	2.1460		1.7530	1.7530	2.7824	2.7824
H4	1.0909	2.1404	1.7530		1.7669	3.0894	2.5060
H5	1.0909	2.1404	1.7530	1.7669		2.5060	3.0894
H6	2.2367	1.0805	2.7824	3.0894	2.5060		1.8476
H7	2.2367	1.0805	2.7824	2.5060	3.0894	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.006	C1	C2	H7	121.006
C2	C1	H3	111.839	C2	C1	H4	111.878
C2	C1	H5	111.878	H3	C1	H4	106.378
H3	C1	H5	106.378	H4	C1	H5	108.160
H6	C2	H7	117.519

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.254
2	C	-0.376
3	H	0.131
4	H	0.123
5	H	0.123
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.122	-0.295	0.000	0.319
CHELPG
AIM
ESP

	x	y	z
x	3.771	-0.056	0.000
y	-0.056	4.547	0.000
z	0.000	0.000	3.797

<r²>	27.639
(<r²>)^1/2	5.257

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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