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	hartrees
Energy at 0K	-538.446369
Energy at 298.15K	-538.449879
HF Energy	-538.446369
Nuclear repulsion energy	92.820790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3068	3.56
2	A'	3044	3010	9.65
3	A'	1458	1442	0.62
4	A'	1419	1403	6.14
5	A'	1200	1187	12.40
6	A'	1096	1083	10.24
7	A'	682	675	85.20
8	A'	491	486	40.55
9	A'	288	284	17.05
10	A"	3212	3176	4.11
11	A"	3114	3078	1.59
12	A"	1213	1199	0.03
13	A"	1026	1014	0.88
14	A"	766	757	2.44
15	A"	234	231	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.852	0.000
C2	0.000	0.895	0.000
Cl3	0.702	-0.862	0.000
H4	-2.012	0.740	0.937
H5	-2.012	0.740	-0.937
H6	0.430	1.348	-0.903
H7	0.430	1.348	0.903

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4614	2.7593	1.0927	1.0927	2.1536	2.1536
C2	1.4614		1.8919	2.2248	2.2248	1.0981	1.0981
Cl3	2.7593	1.8919		3.2875	3.2875	2.4024	2.4024
H4	1.0927	2.2248	3.2875		1.8738	3.1177	2.5171
H5	1.0927	2.2248	3.2875	1.8738		2.5171	3.1177
H6	2.1536	1.0981	2.4024	3.1177	2.5171		1.8062
H7	2.1536	1.0981	2.4024	2.5171	3.1177	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.079	C1	C2	H6	113.829
C1	C2	H7	113.829	C2	C1	H4	120.476
C2	C1	H5	120.476	Cl3	C2	H6	103.734
Cl3	C2	H7	103.734	H4	C1	H5	118.049

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.205
2	C	-0.551
3	Cl	-0.041
4	H	0.175
5	H	0.175
6	H	0.224
7	H	0.224

	x	y	z	Total
	-1.064	1.981	0.000	2.249
CHELPG
AIM
ESP

	x	y	z
x	6.727	-1.522	0.000
y	-1.522	6.312	0.000
z	0.000	0.000	4.552

<r²>	75.836
(<r²>)^1/2	8.708

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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