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	hartrees
Energy at 0K	-538.490987
Energy at 298.15K	-538.494506
HF Energy	-538.490987
Nuclear repulsion energy	92.852831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3056	3.66
2	A'	3039	3005	10.70
3	A'	1455	1439	1.02
4	A'	1419	1403	6.24
5	A'	1193	1179	9.31
6	A'	1097	1084	8.45
7	A'	695	688	79.77
8	A'	480	475	38.36
9	A'	286	283	16.10
10	A"	3196	3160	4.33
11	A"	3104	3070	2.17
12	A"	1214	1201	0.05
13	A"	1019	1007	0.93
14	A"	769	760	2.01
15	A"	236	233	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.858	0.000
C2	0.000	0.902	0.000
Cl3	0.697	-0.867	0.000
H4	-2.002	0.746	0.934
H5	-2.002	0.746	-0.934
H6	0.434	1.345	-0.902
H7	0.434	1.345	0.902

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4529	2.7559	1.0899	1.0899	2.1471	2.1471
C2	1.4529		1.9011	2.2148	2.2148	1.0946	1.0946
Cl3	2.7559	1.9011		3.2799	3.2799	2.4032	2.4032
H4	1.0899	2.2148	3.2799		1.8687	3.1090	2.5093
H5	1.0899	2.2148	3.2799	1.8687		2.5093	3.1090
H6	2.1471	1.0946	2.4032	3.1090	2.5093		1.8031
H7	2.1471	1.0946	2.4032	2.5093	3.1090	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.783	C1	C2	H6	114.137
C1	C2	H7	114.137	C2	C1	H4	120.479
C2	C1	H5	120.479	Cl3	C2	H6	103.377
Cl3	C2	H7	103.377	H4	C1	H5	118.035

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

using model chemistry: PBEPBE/TZVP

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	-0.228
2	C	-0.238
3	Cl	-0.156
4	H	0.142
5	H	0.142
6	H	0.169
7	H	0.169

	x	y	z	Total
	-1.014	1.899	0.000	2.152
CHELPG
AIM
ESP

	x	y	z
x	6.303	-1.506	0.000
y	-1.506	5.963	0.000
z	0.000	0.000	4.256

<r²>	75.583
(<r²>)^1/2	8.694

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

using model chemistry: PBEPBE/TZVP

States and conformations

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