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	hartrees
Energy at 0K	-79.043213
Energy at 298.15K	-79.046980
HF Energy	-79.043213
Nuclear repulsion energy	36.734313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3062	16.73
2	A'	2993	2959	21.48
3	A'	2896	2863	26.07
4	A'	1440	1423	3.26
5	A'	1421	1405	4.36
6	A'	1350	1335	3.05
7	A'	1061	1049	0.31
8	A'	942	931	1.16
9	A'	484	479	76.80
10	A"	3199	3163	13.99
11	A"	3044	3010	18.60
12	A"	1436	1419	7.43
13	A"	1151	1138	2.42
14	A"	790	781	3.74
15	A"	103	102	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.694	0.000
C2	-0.010	0.795	0.000
H3	1.021	-1.112	0.000
H4	-0.508	-1.107	0.894
H5	-0.508	-1.107	-0.894
H6	0.055	1.359	-0.934
H7	0.055	1.359	0.934

	C1	C2	H3	H4	H5	H6	H7
C1		1.4894	1.1126	1.1038	1.1038	2.2565	2.2565
C2	1.4894		2.1684	2.1606	2.1606	1.0931	1.0931
H3	1.1126	2.1684		1.7714	1.7714	2.8131	2.8131
H4	1.1038	2.1606	1.7714		1.7881	3.1214	2.5301
H5	1.1038	2.1606	1.7714	1.7881		2.5301	3.1214
H6	2.2565	1.0931	2.8131	3.1214	2.5301		1.8688
H7	2.2565	1.0931	2.8131	2.5301	3.1214	1.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.036	C1	C2	H7	121.036
C2	C1	H3	112.080	C2	C1	H4	111.998
C2	C1	H5	111.998	H3	C1	H4	106.105
H3	C1	H5	106.105	H4	C1	H5	108.183
H6	C2	H7	117.474

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.617
2	C	-0.233
3	H	0.182
4	H	0.177
5	H	0.177
6	H	0.157
7	H	0.157

	x	y	z	Total
	0.149	-0.369	0.000	0.398
CHELPG
AIM
ESP

	x	y	z
x	3.516	-0.089	0.000
y	-0.089	4.433	0.000
z	0.000	0.000	3.521

<r²>	28.172
(<r²>)^1/2	5.308

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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