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	hartrees
Energy at 0K	-538.525383
Energy at 298.15K	-538.528821
HF Energy	-538.525383
Nuclear repulsion energy	94.910254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3111	6.30
2	A	3153	3009	9.37
3	A	3102	2960	13.00
4	A	3020	2882	18.20
5	A	1491	1423	2.98
6	A	1471	1404	9.34
7	A	1419	1354	8.76
8	A	1315	1255	40.52
9	A	1140	1088	4.44
10	A	1051	1003	23.24
11	A	1000	955	0.88
12	A	752	718	27.86
13	A	379	362	18.38
14	A	313	299	19.18
15	A	149	143	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.596	-0.062
C2	1.646	-0.264	0.008
Cl3	-1.113	-0.128	0.005
H4	0.453	1.657	0.154
H5	1.596	-1.080	-0.721
H6	2.540	0.331	-0.200
H7	1.773	-0.724	1.000

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4788	1.7195	1.0827	2.1376	2.1163	2.1523
C2	1.4788		2.7621	2.2662	1.0955	1.0938	1.1007
Cl3	1.7195	2.7621		2.3795	2.9613	3.6874	3.1096
H4	1.0827	2.2662	2.3795		3.0929	2.4982	2.8509
H5	2.1376	1.0955	2.9613	3.0929		1.7762	1.7659
H6	2.1163	1.0938	3.6874	2.4982	1.7762		1.7723
H7	2.1523	1.1007	3.1096	2.8509	1.7659	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.404	C1	C2	H6	109.788
C1	C2	H7	112.273	C2	C1	Cl3	119.261
C2	C1	H4	123.693	H5	C2	H6	108.451
H5	C2	H7	107.039	H6	C2	H7	107.726

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)

using model chemistry: HSEh1PBE/6-31G**

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	-0.233
2	C	-0.402
3	Cl	-0.009
4	H	0.174
5	H	0.162
6	H	0.152
7	H	0.157

	x	y	z	Total
	1.595	0.376	0.226	1.654
CHELPG
AIM
ESP

	x	y	z
x	6.059	0.404	0.004
y	0.404	4.176	0.015
z	0.004	0.015	3.120

<r²>	75.523
(<r²>)^1/2	8.690

All results from a given calculation for CHClCH3 (1-chloroethyl radical)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CHClCH₃ (1-chloroethyl radical)