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	hartrees
Energy at 0K	-538.470514
Energy at 298.15K	-538.474011
HF Energy	-538.470514
Nuclear repulsion energy	92.792444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3074	2.99
2	A'	3037	3019	9.03
3	A'	1432	1423	0.68
4	A'	1394	1385	4.92
5	A'	1151	1144	6.37
6	A'	1099	1092	9.27
7	A'	681	677	64.04
8	A'	487	484	38.52
9	A'	286	285	14.77
10	A"	3209	3190	3.84
11	A"	3111	3092	1.16
12	A"	1195	1188	0.37
13	A"	1002	996	0.49
14	A"	756	752	1.33
15	A"	228	226	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.842	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		1.4603	2.7496	1.0966	1.0966	2.1598	2.1598
C2	1.4603		1.8960	2.2269	2.2269	1.1015	1.1015
Cl3	2.7496	1.8960		3.2831	3.2831	2.4021	2.4021
H4	1.0966	2.2269	3.2831		1.8824	3.1271	2.5210
H5	1.0966	2.2269	3.2831	1.8824		2.5210	3.1271
H6	2.1598	1.1015	2.4021	3.1271	2.5210		1.8185
H7	2.1598	1.1015	2.4021	2.5210	3.1271	1.8185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.331	C1	C2	H6	114.206
C1	C2	H7	114.206	C2	C1	H4	120.472
C2	C1	H5	120.472	Cl3	C2	H6	103.316
Cl3	C2	H7	103.316	H4	C1	H5	118.261

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

using model chemistry: PBEPBE/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	0.200
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	1.893	0.000	2.150
CHELPG
AIM
ESP

	x	y	z
x	7.594	-1.493	0.000
y	-1.493	7.209	0.000
z	0.000	0.000	5.466

<r²>	75.672
(<r²>)^1/2	8.699

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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