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	hartrees
Energy at 0K	-538.506023
Energy at 298.15K	-538.509529
HF Energy	-538.506023
Nuclear repulsion energy	93.213238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3050	2.93
2	A'	3030	2996	8.40
3	A'	1449	1433	0.53
4	A'	1414	1398	5.10
5	A'	1175	1162	5.72
6	A'	1092	1080	9.13
7	A'	677	669	63.04
8	A'	489	484	36.59
9	A'	284	281	15.13
10	A"	3187	3152	3.40
11	A"	3093	3059	0.96
12	A"	1209	1195	0.42
13	A"	1013	1001	0.50
14	A"	761	752	1.37
15	A"	231	229	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.841	0.000
C2	0.000	0.898	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		1.4538	2.7402	1.0887	1.0887	2.1486	2.1486
C2	1.4538		1.8887	2.2143	2.2143	1.0936	1.0936
Cl3	2.7402	1.8887		3.2672	3.2672	2.3911	2.3911
H4	1.0887	2.2143	3.2672		1.8683	3.1084	2.5090
H5	1.0887	2.2143	3.2672	1.8683		2.5090	3.1084
H6	2.1486	1.0936	2.3911	3.1084	2.5090		1.8024
H7	2.1486	1.0936	2.3911	2.5090	3.1084	1.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.444	C1	C2	H6	114.266
C1	C2	H7	114.266	C2	C1	H4	120.461
C2	C1	H5	120.461	Cl3	C2	H6	103.352
Cl3	C2	H7	103.352	H4	C1	H5	118.197

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

using model chemistry: PBEPBEultrafine/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	-0.700
2	C	-0.096
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	1.850	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	7.646	-1.462	0.000
y	-1.462	7.266	0.000
z	0.000	0.000	5.569

<r²>	75.143
(<r²>)^1/2	8.669

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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