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	hartrees
Energy at 0K	-538.819351
Energy at 298.15K	-538.822917
HF Energy	-538.819351
Nuclear repulsion energy	93.534097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3044	2.73
2	A'	3096	2994	8.86
3	A'	1504	1455	0.66
4	A'	1468	1419	4.53
5	A'	1235	1194	9.59
6	A'	1095	1059	10.18
7	A'	686	664	69.12
8	A'	505	488	38.59
9	A'	300	290	14.66
10	A"	3253	3146	3.39
11	A"	3158	3054	1.04
12	A"	1255	1214	0.38
13	A"	1054	1019	0.50
14	A"	787	761	1.05
15	A"	231	223	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	0.843	0.000
C2	0.000	0.888	0.000
Cl3	0.698	-0.855	0.000
H4	-1.999	0.738	0.927
H5	-1.999	0.738	-0.927
H6	0.427	1.333	-0.893
H7	0.427	1.333	0.893

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4548	2.7414	1.0800	1.0800	2.1386	2.1386
C2	1.4548		1.8775	2.2083	2.2083	1.0846	1.0846
Cl3	2.7414	1.8775		3.2664	3.2664	2.3783	2.3783
H4	1.0800	2.2083	3.2664		1.8532	3.0896	2.4976
H5	1.0800	2.2083	3.2664	1.8532		2.4976	3.0896
H6	2.1386	1.0846	2.3783	3.0896	2.4976		1.7851
H7	2.1386	1.0846	2.3783	2.4976	3.0896	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.062	C1	C2	H6	113.939
C1	C2	H7	113.939	C2	C1	H4	120.475
C2	C1	H5	120.475	Cl3	C2	H6	103.559
Cl3	C2	H7	103.559	H4	C1	H5	118.177

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.150
2	C	-0.400
3	Cl	-0.195
4	H	0.173
5	H	0.173
6	H	0.199
7	H	0.199

	x	y	z	Total
	-1.017	1.892	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	7.059	-1.355	0.000
y	-1.355	6.847	0.000
z	0.000	0.000	5.222

<r²>	74.932
(<r²>)^1/2	8.656

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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