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	hartrees
Energy at 0K	-79.060666
Energy at 298.15K	-79.064469
HF Energy	-79.060666
Nuclear repulsion energy	36.880981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3050	14.37
2	A'	3079	2960	19.48
3	A'	2986	2871	25.31
4	A'	1464	1408	0.60
5	A'	1436	1381	5.55
6	A'	1364	1312	2.35
7	A'	1094	1052	0.07
8	A'	956	919	0.60
9	A'	496	477	56.80
10	A"	3282	3156	12.52
11	A"	3130	3010	17.51
12	A"	1447	1391	5.92
13	A"	1176	1131	2.41
14	A"	803	772	2.07
15	A"	102	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.692	0.000
C2	-0.009	0.792	0.000
H3	1.018	-1.104	0.000
H4	-0.508	-1.100	0.891
H5	-0.508	-1.100	-0.891
H6	0.055	1.353	-0.932
H7	0.055	1.353	0.932

	C1	C2	H3	H4	H5	H6	H7
C1		1.4837	1.1073	1.0994	1.0994	2.2480	2.2480
C2	1.4837		2.1564	2.1500	2.1500	1.0896	1.0896
H3	1.1073	2.1564		1.7670	1.7670	2.7987	2.7987
H4	1.0994	2.1500	1.7670		1.7817	3.1076	2.5173
H5	1.0994	2.1500	1.7670	1.7817		2.5173	3.1076
H6	2.2480	1.0896	2.7987	3.1076	2.5173		1.8635
H7	2.2480	1.0896	2.7987	2.5173	3.1076	1.8635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	120.996	C1	C2	H7	120.996
C2	C1	H3	111.846	C2	C1	H4	111.813
C2	C1	H5	111.813	H3	C1	H4	106.399
H3	C1	H5	106.399	H4	C1	H5	108.251
H6	C2	H7	117.559

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

using model chemistry: PBE1PBE/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	0.404
2	C	0.534
3	H	-0.073
4	H	-0.130
5	H	-0.130
6	H	-0.302
7	H	-0.302

	x	y	z	Total
	0.119	-0.294	0.000	0.318
CHELPG
AIM
ESP

	x	y	z
x	3.894	-0.067	0.000
y	-0.067	4.782	0.000
z	0.000	0.000	3.962

<r²>	27.891
(<r²>)^1/2	5.281

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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