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	hartrees
Energy at 0K	-532.843351
Energy at 298.15K	-532.846831
HF Energy	-532.843351
Nuclear repulsion energy	92.068356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3396	2.81
2	A'	3348	3348	0.29
3	A'	1630	1630	0.87
4	A'	1582	1582	0.39
5	A'	1324	1324	8.28
6	A'	1138	1138	5.94
7	A'	714	714	39.70
8	A'	576	576	15.08
9	A'	303	303	9.14
10	A"	3569	3569	0.16
11	A"	3472	3472	0.12
12	A"	1336	1336	1.08
13	A"	1116	1116	0.00
14	A"	813	813	1.12
15	A"	267	267	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.855	0.000
C2	0.000	0.890	0.000
Cl3	0.718	-0.859	0.000
H4	-2.036	0.702	0.942
H5	-2.036	0.702	-0.942
H6	0.420	1.362	-0.908
H7	0.420	1.362	0.908

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4945	2.7982	1.0979	1.0979	2.1779	2.1779
C2	1.4945		1.8901	2.2515	2.2515	1.1063	1.1063
Cl3	2.7982	1.8901		3.3026	3.3026	2.4181	2.4181
H4	1.0979	2.2515	3.3026		1.8846	3.1448	2.5432
H5	1.0979	2.2515	3.3026	1.8846		2.5432	3.1448
H6	2.1779	1.1063	2.4181	3.1448	2.5432		1.8160
H7	2.1779	1.1063	2.4181	2.5432	3.1448	1.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.995	C1	C2	H6	112.888
C1	C2	H7	112.888	C2	C1	H4	119.791
C2	C1	H5	119.791	Cl3	C2	H6	104.553
Cl3	C2	H7	104.553	H4	C1	H5	118.252

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

using model chemistry: TPSSh/STO-3G

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	-0.093
2	C	-0.097
3	Cl	-0.183
4	H	0.080
5	H	0.080
6	H	0.106
7	H	0.106

	x	y	z	Total
	-1.153	2.048	0.000	2.350
CHELPG
AIM
ESP

	x	y	z
x	2.643	-0.931	0.000
y	-0.931	2.629	0.000
z	0.000	0.000	1.681

<r²>	75.404
(<r²>)^1/2	8.684

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

using model chemistry: TPSSh/STO-3G

States and conformations

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