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	hartrees
Energy at 0K	-538.825714
Energy at 298.15K	-538.829282
HF Energy	-538.825714
Nuclear repulsion energy	93.336616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3045	3.58
2	A'	3103	2999	10.92
3	A'	1504	1454	0.61
4	A'	1468	1419	4.38
5	A'	1229	1188	9.35
6	A'	1098	1061	9.43
7	A'	685	662	67.73
8	A'	495	478	39.65
9	A'	297	287	14.46
10	A"	3255	3146	4.87
11	A"	3164	3058	1.96
12	A"	1255	1213	0.28
13	A"	1051	1016	0.68
14	A"	788	762	1.37
15	A"	238	230	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.851	0.000
C2	0.000	0.894	0.000
Cl3	0.697	-0.860	0.000
H4	-1.997	0.743	0.927
H5	-1.997	0.743	-0.927
H6	0.429	1.335	-0.893
H7	0.429	1.335	0.893

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4530	2.7472	1.0800	1.0800	2.1384	2.1384
C2	1.4530		1.8875	2.2063	2.2063	1.0844	1.0844
Cl3	2.7472	1.8875		3.2688	3.2688	2.3845	2.3845
H4	1.0800	2.2063	3.2688		1.8534	3.0897	2.4973
H5	1.0800	2.2063	3.2688	1.8534		2.4973	3.0897
H6	2.1384	1.0844	2.3845	3.0897	2.4973		1.7857
H7	2.1384	1.0844	2.3845	2.4973	3.0897	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.965	C1	C2	H6	114.077
C1	C2	H7	114.077	C2	C1	H4	120.436
C2	C1	H5	120.436	Cl3	C2	H6	103.383
Cl3	C2	H7	103.383	H4	C1	H5	118.198

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

using model chemistry: B3LYP/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	-0.227
2	C	-0.103
3	Cl	-0.201
4	H	0.131
5	H	0.131
6	H	0.134
7	H	0.134

	x	y	z	Total
	-1.032	1.928	0.000	2.187
CHELPG
AIM
ESP

	x	y	z
x	6.233	-1.367	0.000
y	-1.367	5.985	0.000
z	0.000	0.000	4.391

<r²>	75.008
(<r²>)^1/2	8.661

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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