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	hartrees
Energy at 0K	-79.066017
Energy at 298.15K	-79.069769
HF Energy	-79.066017
Nuclear repulsion energy	36.875258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3048	15.43
2	A'	2978	2942	19.79
3	A'	2880	2845	24.53
4	A'	1430	1413	2.13
5	A'	1415	1398	3.62
6	A'	1343	1326	3.10
7	A'	1058	1046	0.22
8	A'	940	929	0.69
9	A'	488	482	56.59
10	A"	3185	3146	12.83
11	A"	3027	2990	17.13
12	A"	1426	1409	5.75
13	A"	1151	1137	2.53
14	A"	787	778	2.50
15	A"	92	91	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	-0.645	0.000
C2	0.019	0.774	0.000
H3	1.011	-1.166	0.000
H4	-0.464	-1.155	0.866
H5	-0.464	-1.155	-0.866
H6	-0.157	1.353	-0.916
H7	-0.157	1.353	0.916

	C1	C2	H3	H4	H5	H6	H7
C1		1.4193	1.1207	1.1151	1.1151	2.2052	2.2052
C2	1.4193		2.1793	2.1692	2.1692	1.0977	1.0977
H3	1.1207	2.1793		1.7107	1.7107	2.9240	2.9240
H4	1.1151	2.1692	1.7107		1.7320	3.0921	2.5275
H5	1.1151	2.1692	1.7107	1.7320		2.5275	3.0921
H6	2.2052	1.0977	2.9240	3.0921	2.5275		1.8319
H7	2.2052	1.0977	2.9240	2.5275	3.0921	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	121.832	C1	C2	H7	121.832
C2	C1	H3	117.701	C2	C1	H4	117.216
C2	C1	H5	117.216	H3	C1	H4	99.842
H3	C1	H5	99.842	H4	C1	H5	101.910
H6	C2	H7	113.101

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.217
2	C	-0.247
3	H	0.092
4	H	0.089
5	H	0.089
6	H	0.097
7	H	0.097

	x	y	z	Total
	0.120	-0.321	0.000	0.343
CHELPG
AIM
ESP

	x	y	z
x	3.517	-0.072	0.000
y	-0.072	4.693	0.000
z	0.000	0.000	3.845

<r²>	27.932
(<r²>)^1/2	5.285

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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