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	hartrees
Energy at 0K	-79.054600
Energy at 298.15K	-79.058437
HF Energy	-78.966423
Nuclear repulsion energy	36.765080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3040	13.44
2	A'	3085	2955	23.93
3	A'	2993	2867	26.19
4	A'	1477	1415	1.68
5	A'	1459	1398	3.48
6	A'	1392	1334	0.63
7	A'	1085	1039	0.10
8	A'	978	936	0.40
9	A'	458	439	43.92
10	A"	3284	3145	13.30
11	A"	3134	3002	19.93
12	A"	1471	1409	4.16
13	A"	1194	1143	2.29
14	A"	808	774	1.99
15	A"	135	130	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.695	0.000
C2	-0.013	0.796	0.000
H3	1.017	-1.107	0.000
H4	-0.513	-1.104	0.892
H5	-0.513	-1.104	-0.892
H6	0.082	1.354	-0.934
H7	0.082	1.354	0.934

	C1	C2	H3	H4	H5	H6	H7
C1		1.4907	1.1095	1.1017	1.1017	2.2531	2.2531
C2	1.4907		2.1639	2.1579	2.1579	1.0916	1.0916
H3	1.1095	2.1639		1.7711	1.7711	2.7930	2.7930
H4	1.1017	2.1579	1.7711		1.7846	3.1191	2.5291
H5	1.1017	2.1579	1.7711	1.7846		2.5291	3.1191
H6	2.2531	1.0916	2.7930	3.1191	2.5291		1.8671
H7	2.2531	1.0916	2.7930	2.5291	3.1191	1.8671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.722	C1	C2	H7	120.722
C2	C1	H3	111.810	C2	C1	H4	111.820
C2	C1	H5	111.820	H3	C1	H4	106.448
H3	C1	H5	106.448	H4	C1	H5	108.179
H6	C2	H7	117.573

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.061
2	C	-0.130
3	H	0.041
4	H	0.037
5	H	0.037
6	H	0.038
7	H	0.038

	x	y	z	Total
	0.140	-0.241	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	2.613	0.002	0.000
y	0.002	3.886	0.000
z	0.000	0.000	3.365

<r²>	27.919
(<r²>)^1/2	5.284

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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