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	hartrees
Energy at 0K	-538.825720
Energy at 298.15K	-538.829296
HF Energy	-538.825720
Nuclear repulsion energy	93.336224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3045	3.57
2	A'	3102	2999	10.91
3	A'	1504	1454	0.60
4	A'	1468	1419	4.38
5	A'	1230	1189	9.35
6	A'	1098	1062	9.44
7	A'	685	663	67.53
8	A'	495	479	39.93
9	A'	297	287	14.45
10	A"	3254	3146	4.86
11	A"	3163	3058	1.94
12	A"	1255	1213	0.28
13	A"	1051	1016	0.68
14	A"	788	762	1.37
15	A"	242	234	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.850	0.000
C2	0.000	0.894	0.000
Cl3	0.697	-0.860	0.000
H4	-1.996	0.743	0.927
H5	-1.996	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	2.7468	1.0800	1.0800	2.1385	2.1385
C2	1.4530		1.8877	2.2062	2.2062	1.0844	1.0844
Cl3	2.7468	1.8877		3.2685	3.2685	2.3848	2.3848
H4	1.0800	2.2062	3.2685		1.8534	3.0897	2.4973
H5	1.0800	2.2062	3.2685	1.8534		2.4973	3.0897
H6	2.1385	1.0844	2.3848	3.0897	2.4973		1.7857
H7	2.1385	1.0844	2.3848	2.4973	3.0897	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.933	C1	C2	H6	114.088
C1	C2	H7	114.088	C2	C1	H4	120.440
C2	C1	H5	120.440	Cl3	C2	H6	103.384
Cl3	C2	H7	103.384	H4	C1	H5	118.195

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

using model chemistry: B3LYPultrafine/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	1.929	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	6.233	-1.367	0.000
y	-1.367	5.986	0.000
z	0.000	0.000	4.391

<r²>	75.003
(<r²>)^1/2	8.660

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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