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	hartrees
Energy at 0K	-79.159387
Energy at 298.15K	-79.163196
HF Energy	-79.159387
Nuclear repulsion energy	36.753291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3043	14.14
2	A'	3042	2950	25.06
3	A'	2945	2856	28.71
4	A'	1456	1412	1.99
5	A'	1437	1394	2.85
6	A'	1376	1335	0.80
7	A'	1074	1041	0.14
8	A'	966	937	0.54
9	A'	466	452	43.04
10	A"	3244	3146	14.82
11	A"	3090	2998	20.99
12	A"	1451	1407	4.04
13	A"	1179	1143	2.49
14	A"	802	778	2.29
15	A"	122	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.693	0.000
C2	-0.012	0.795	0.000
H3	1.020	-1.109	0.000
H4	-0.510	-1.107	0.894
H5	-0.510	-1.107	-0.894
H6	0.071	1.356	-0.935
H7	0.071	1.356	0.935

	C1	C2	H3	H4	H5	H6	H7
C1		1.4885	1.1122	1.1034	1.1034	2.2536	2.2536
C2	1.4885		2.1656	2.1599	2.1599	1.0930	1.0930
H3	1.1122	2.1656		1.7713	1.7713	2.8015	2.8015
H4	1.1034	2.1599	1.7713		1.7871	3.1217	2.5305
H5	1.1034	2.1599	1.7713	1.7871		2.5305	3.1217
H6	2.2536	1.0930	2.8015	3.1217	2.5305		1.8697
H7	2.2536	1.0930	2.8015	2.5305	3.1217	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.842	C1	C2	H7	120.842
C2	C1	H3	111.937	C2	C1	H4	112.031
C2	C1	H5	112.031	H3	C1	H4	106.159
H3	C1	H5	106.159	H4	C1	H5	108.156
H6	C2	H7	117.581

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

using model chemistry: B3LYPultrafine/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	-0.037
2	C	-0.114
3	H	0.035
4	H	0.030
5	H	0.030
6	H	0.028
7	H	0.028

	x	y	z	Total
	0.126	-0.265	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	2.639	-0.014	0.000
y	-0.014	3.989	0.000
z	0.000	0.000	3.405

<r²>	27.883
(<r²>)^1/2	5.280

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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