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	hartrees
Energy at 0K	-79.107721
Energy at 298.15K	-79.111460
HF Energy	-79.107721
Nuclear repulsion energy	36.589538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3067	16.43
2	A'	2961	2955	23.96
3	A'	2857	2851	30.40
4	A'	1426	1423	0.47
5	A'	1399	1397	4.31
6	A'	1328	1326	1.41
7	A'	1037	1035	0.10
8	A'	930	928	0.75
9	A'	507	506	54.71
10	A"	3176	3170	16.35
11	A"	3009	3003	22.34
12	A"	1407	1405	4.79
13	A"	1147	1145	2.12
14	A"	786	785	1.50
15	A"	78	78	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.698	0.000
C2	-0.008	0.799	0.000
H3	1.027	-1.117	0.000
H4	-0.507	-1.111	0.898
H5	-0.507	-1.111	-0.898
H6	0.043	1.365	-0.937
H7	0.043	1.365	0.937

	C1	C2	H3	H4	H5	H6	H7
C1		1.4965	1.1169	1.1074	1.1074	2.2661	2.2661
C2	1.4965		2.1777	2.1686	2.1686	1.0963	1.0963
H3	1.1169	2.1777		1.7775	1.7775	2.8296	2.8296
H4	1.1074	2.1686	1.7775		1.7965	3.1307	2.5364
H5	1.1074	2.1686	1.7775	1.7965		2.5364	3.1307
H6	2.2661	1.0963	2.8296	3.1307	2.5364		1.8749
H7	2.2661	1.0963	2.8296	2.5364	3.1307	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.083	C1	C2	H7	121.083
C2	C1	H3	112.061	C2	C1	H4	111.910
C2	C1	H5	111.910	H3	C1	H4	106.095
H3	C1	H5	106.095	H4	C1	H5	108.413
H6	C2	H7	117.550

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

using model chemistry: BLYP/aug-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	0.989
2	C	0.962
3	H	-0.268
4	H	-0.326
5	H	-0.326
6	H	-0.515
7	H	-0.515

	x	y	z	Total
	0.104	-0.336	0.000	0.352
CHELPG
AIM
ESP

	x	y	z
x	4.187	-0.096	0.000
y	-0.096	5.200	0.000
z	0.000	0.000	4.184

<r²>	28.449
(<r²>)^1/2	5.334

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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