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	hartrees
Energy at 0K	-538.470511
Energy at 298.15K	-538.474018
HF Energy	-538.470511
Nuclear repulsion energy	92.791154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3074	2.97
2	A'	3036	3018	9.01
3	A'	1432	1423	0.69
4	A'	1394	1386	4.91
5	A'	1151	1144	6.34
6	A'	1099	1093	9.31
7	A'	682	678	63.74
8	A'	488	485	38.91
9	A'	287	285	14.80
10	A"	3208	3189	3.83
11	A"	3111	3092	1.15
12	A"	1195	1188	0.37
13	A"	1002	996	0.49
14	A"	757	752	1.32
15	A"	234	233	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.841	0.000
C2	0.000	0.902	0.000
Cl3	0.701	-0.860	0.000
H4	-2.011	0.733	0.941
H5	-2.011	0.733	-0.941
H6	0.434	1.347	-0.909
H7	0.434	1.347	0.909

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4602	2.7492	1.0966	1.0966	2.1599	2.1599
C2	1.4602		1.8963	2.2268	2.2268	1.1015	1.1015
Cl3	2.7492	1.8963		3.2826	3.2826	2.4023	2.4023
H4	1.0966	2.2268	3.2826		1.8824	3.1271	2.5210
H5	1.0966	2.2268	3.2826	1.8824		2.5210	3.1271
H6	2.1599	1.1015	2.4023	3.1271	2.5210		1.8187
H7	2.1599	1.1015	2.4023	2.5210	3.1271	1.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.293	C1	C2	H6	114.216
C1	C2	H7	114.216	C2	C1	H4	120.472
C2	C1	H5	120.472	Cl3	C2	H6	103.313
Cl3	C2	H7	103.313	H4	C1	H5	118.261

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.839
2	C	0.201
3	Cl	-0.119
4	H	-0.331
5	H	-0.331
6	H	-0.129
7	H	-0.129

	x	y	z	Total
	-1.019	1.894	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	7.596	-1.493	0.000
y	-1.493	7.210	0.000
z	0.000	0.000	5.466

<r²>	75.667
(<r²>)^1/2	8.699

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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