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	hartrees
Energy at 0K	-538.497583
Energy at 298.15K	-538.501083
HF Energy	-538.497583
Nuclear repulsion energy	93.445289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3084	2.82
2	A'	3026	3026	8.42
3	A'	1449	1449	0.66
4	A'	1414	1414	5.29
5	A'	1183	1183	6.23
6	A'	1090	1090	9.24
7	A'	673	673	65.35
8	A'	502	502	33.74
9	A'	287	287	15.06
10	A"	3189	3189	3.29
11	A"	3088	3088	1.00
12	A"	1210	1210	0.36
13	A"	1017	1017	0.49
14	A"	761	761	1.29
15	A"	221	221	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	0.834	0.000
C2	0.000	0.891	0.000
Cl3	0.698	-0.851	0.000
H4	-2.003	0.722	0.934
H5	-2.003	0.722	-0.934
H6	0.429	1.340	-0.900
H7	0.429	1.340	0.900

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4556	2.7345	1.0886	1.0886	2.1482	2.1482
C2	1.4556		1.8768	2.2162	2.2162	1.0940	1.0940
Cl3	2.7345	1.8768		3.2626	3.2626	2.3844	2.3844
H4	1.0886	2.2162	3.2626		1.8677	3.1081	2.5094
H5	1.0886	2.2162	3.2626	1.8677		2.5094	3.1081
H6	2.1482	1.0940	2.3844	3.1081	2.5094		1.8006
H7	2.1482	1.0940	2.3844	2.5094	3.1081	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.635	C1	C2	H6	114.075
C1	C2	H7	114.075	C2	C1	H4	120.475
C2	C1	H5	120.475	Cl3	C2	H6	103.608
Cl3	C2	H7	103.608	H4	C1	H5	118.138

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.083
2	C	-0.375
3	Cl	-0.182
4	H	0.146
5	H	0.146
6	H	0.173
7	H	0.173

	x	y	z	Total
	-0.971	1.798	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	7.434	-1.438	0.000
y	-1.438	7.041	0.000
z	0.000	0.000	5.383

<r²>	74.859
(<r²>)^1/2	8.652

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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