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	hartrees
Energy at 0K	-79.145829
Energy at 298.15K	-79.149633
HF Energy	-79.145829
Nuclear repulsion energy	36.894118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3043	15.14
2	A'	3082	2953	20.86
3	A'	2990	2866	26.67
4	A'	1470	1409	0.63
5	A'	1444	1384	5.40
6	A'	1372	1314	2.05
7	A'	1091	1046	0.06
8	A'	961	921	0.58
9	A'	496	475	56.53
10	A"	3285	3148	13.69
11	A"	3132	3002	18.95
12	A"	1454	1393	5.77
13	A"	1181	1132	2.34
14	A"	806	772	1.96
15	A"	100	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.692	0.000
C2	-0.009	0.792	0.000
H3	1.017	-1.104	0.000
H4	-0.508	-1.100	0.890
H5	-0.508	-1.100	-0.890
H6	0.055	1.353	-0.931
H7	0.055	1.353	0.931

	C1	C2	H3	H4	H5	H6	H7
C1		1.4844	1.1060	1.0982	1.0982	2.2477	2.2477
C2	1.4844		2.1559	2.1493	2.1493	1.0883	1.0883
H3	1.1060	2.1559		1.7655	1.7655	2.7975	2.7975
H4	1.0982	2.1493	1.7655		1.7797	3.1057	2.5165
H5	1.0982	2.1493	1.7655	1.7797		2.5165	3.1057
H6	2.2477	1.0883	2.7975	3.1057	2.5165		1.8613
H7	2.2477	1.0883	2.7975	2.5165	3.1057	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.002	C1	C2	H7	121.002
C2	C1	H3	111.838	C2	C1	H4	111.780
C2	C1	H5	111.780	H3	C1	H4	106.444
H3	C1	H5	106.444	H4	C1	H5	108.242
H6	C2	H7	117.544

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

using model chemistry: mPW1PW91/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	0.381
2	C	0.511
3	H	-0.065
4	H	-0.122
5	H	-0.122
6	H	-0.292
7	H	-0.292

	x	y	z	Total
	0.119	-0.290	0.000	0.313
CHELPG
AIM
ESP

	x	y	z
x	3.874	-0.065	0.000
y	-0.065	4.746	0.000
z	0.000	0.000	3.935

<r²>	27.854
(<r²>)^1/2	5.278

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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