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	hartrees
Energy at 0K	-538.506017
Energy at 298.15K	-538.509515
HF Energy	-538.506017
Nuclear repulsion energy	93.215382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3065	2.94
2	A'	3031	3011	8.42
3	A'	1449	1439	0.54
4	A'	1413	1404	5.10
5	A'	1175	1167	5.73
6	A'	1091	1084	9.10
7	A'	676	672	63.33
8	A'	489	486	36.24
9	A'	284	282	15.12
10	A"	3188	3168	3.39
11	A"	3094	3074	0.97
12	A"	1209	1201	0.42
13	A"	1013	1006	0.50
14	A"	760	755	1.37
15	A"	226	225	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.842	0.000
C2	0.000	0.897	0.000
Cl3	0.697	-0.858	0.000
H4	-2.001	0.731	0.934
H5	-2.001	0.731	-0.934
H6	0.433	1.341	-0.901
H7	0.433	1.341	0.901

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4539	2.7406	1.0887	1.0887	2.1485	2.1485
C2	1.4539		1.8884	2.2144	2.2144	1.0937	1.0937
Cl3	2.7406	1.8884		3.2675	3.2675	2.3908	2.3908
H4	1.0887	2.2144	3.2675		1.8683	3.1083	2.5089
H5	1.0887	2.2144	3.2675	1.8683		2.5089	3.1083
H6	2.1485	1.0937	2.3908	3.1083	2.5089		1.8023
H7	2.1485	1.0937	2.3908	2.5089	3.1083	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.480	C1	C2	H6	114.253
C1	C2	H7	114.253	C2	C1	H4	120.458
C2	C1	H5	120.458	Cl3	C2	H6	103.353
Cl3	C2	H7	103.353	H4	C1	H5	118.200

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.701
2	C	-0.095
3	Cl	-0.254
4	H	0.326
5	H	0.326
6	H	0.199
7	H	0.199

	x	y	z	Total
	-0.992	1.849	0.000	2.098
CHELPG
AIM
ESP

	x	y	z
x	7.644	-1.462	0.000
y	-1.462	7.264	0.000
z	0.000	0.000	5.569

<r²>	75.147
(<r²>)^1/2	8.669

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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