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	hartrees
Energy at 0K	-538.503847
Energy at 298.15K	-538.507354
HF Energy	-538.503847
Nuclear repulsion energy	93.248698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3063	3.66
2	A'	3030	3009	10.36
3	A'	1450	1440	0.60
4	A'	1415	1405	5.06
5	A'	1178	1170	5.98
6	A'	1093	1085	8.33
7	A'	671	666	63.59
8	A'	494	491	34.78
9	A'	285	283	14.54
10	A"	3189	3167	4.66
11	A"	3091	3070	1.85
12	A"	1210	1201	0.28
13	A"	1013	1006	0.62
14	A"	762	757	1.76
15	A"	231	229	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.841	0.000
C2	0.000	0.896	0.000
Cl3	0.697	-0.857	0.000
H4	-2.001	0.727	0.934
H5	-2.001	0.727	-0.934
H6	0.432	1.342	-0.900
H7	0.432	1.342	0.900

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4541	2.7398	1.0888	1.0888	2.1484	2.1484
C2	1.4541		1.8865	2.2148	2.2148	1.0939	1.0939
Cl3	2.7398	1.8865		3.2655	3.2655	2.3910	2.3910
H4	1.0888	2.2148	3.2655		1.8676	3.1086	2.5101
H5	1.0888	2.2148	3.2655	1.8676		2.5101	3.1086
H6	2.1484	1.0939	2.3910	3.1086	2.5101		1.8007
H7	2.1484	1.0939	2.3910	2.5101	3.1086	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.527	C1	C2	H6	114.219
C1	C2	H7	114.219	C2	C1	H4	120.468
C2	C1	H5	120.468	Cl3	C2	H6	103.473
Cl3	C2	H7	103.473	H4	C1	H5	118.114

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

using model chemistry: PBEPBEultrafine/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	-0.218
2	C	-0.114
3	Cl	-0.182
4	H	0.127
5	H	0.127
6	H	0.130
7	H	0.130

	x	y	z	Total
	-0.981	1.824	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	6.544	-1.422	0.000
y	-1.422	6.086	0.000
z	0.000	0.000	4.513

<r²>	74.908
(<r²>)^1/2	8.655

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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