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	hartrees
Energy at 0K	-538.459404
Energy at 298.15K	-538.462891
HF Energy	-538.459404
Nuclear repulsion energy	92.807066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3068	2.84
2	A'	3030	3012	10.96
3	A'	1430	1421	0.51
4	A'	1386	1378	3.89
5	A'	1161	1155	7.95
6	A'	1101	1094	8.03
7	A'	655	651	60.14
8	A'	499	496	36.60
9	A'	286	284	14.37
10	A"	3201	3183	3.61
11	A"	3101	3083	2.24
12	A"	1195	1188	0.20
13	A"	999	994	0.60
14	A"	756	751	2.28
15	A"	228	227	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.847	0.000
C2	0.000	0.896	0.000
Cl3	0.701	-0.859	0.000
H4	-2.012	0.723	0.943
H5	-2.012	0.723	-0.943
H6	0.436	1.349	-0.908
H7	0.436	1.349	0.908

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4610	2.7536	1.0999	1.0999	2.1620	2.1620
C2	1.4610		1.8902	2.2288	2.2288	1.1049	1.1049
Cl3	2.7536	1.8902		3.2792	3.2792	2.4027	2.4027
H4	1.0999	2.2288	3.2792		1.8867	3.1329	2.5274
H5	1.0999	2.2288	3.2792	1.8867		2.5274	3.1329
H6	2.1620	1.1049	2.4027	3.1329	2.5274		1.8167
H7	2.1620	1.1049	2.4027	2.5274	3.1329	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.843	C1	C2	H6	114.111
C1	C2	H7	114.111	C2	C1	H4	120.341
C2	C1	H5	120.341	Cl3	C2	H6	103.556
Cl3	C2	H7	103.556	H4	C1	H5	118.117

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)

using model chemistry: PBEPBE/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	-0.032
2	C	-0.104
3	Cl	-0.157
4	H	0.058
5	H	0.058
6	H	0.089
7	H	0.089

	x	y	z	Total
	-0.971	1.803	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	5.767	-1.354	0.000
y	-1.354	5.206	0.000
z	0.000	0.000	3.881

<r²>	75.250
(<r²>)^1/2	8.675

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)