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	hartrees
Energy at 0K	-538.561649
Energy at 298.15K	-538.565087
HF Energy	-538.561649
Nuclear repulsion energy	94.964568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3109	10.07
2	A	3132	3005	13.29
3	A	3081	2956	17.11
4	A	3003	2882	23.95
5	A	1497	1436	4.10
6	A	1477	1417	11.98
7	A	1422	1365	10.54
8	A	1316	1263	38.48
9	A	1138	1092	4.19
10	A	1052	1009	24.95
11	A	1006	965	0.83
12	A	744	714	30.24
13	A	379	364	20.45
14	A	309	296	21.59
15	A	152	146	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.596	-0.063
C2	1.645	-0.263	0.008
Cl3	-1.112	-0.128	0.005
H4	0.449	1.655	0.159
H5	1.602	-1.074	-0.725
H6	2.542	0.329	-0.189
H7	1.764	-0.730	0.997

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4762	1.7201	1.0813	2.1364	2.1159	2.1496
C2	1.4762		2.7599	2.2648	1.0946	1.0928	1.0999
Cl3	1.7201	2.7599		2.3747	2.9653	3.6874	3.1014
H4	1.0813	2.2648	2.3747		3.0915	2.5012	2.8496
H5	2.1364	1.0946	2.9653	3.0915		1.7726	1.7634
H6	2.1159	1.0928	3.6874	2.5012	1.7726		1.7697
H7	2.1496	1.0999	3.1014	2.8496	1.7634	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.546	C1	C2	H6	110.001
C1	C2	H7	112.291	C2	C1	Cl3	119.221
C2	C1	H4	123.902	H5	C2	H6	108.261
H5	C2	H7	106.940	H6	C2	H7	107.620

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.311
2	C	-0.660
3	Cl	-0.036
4	H	0.268
5	H	0.252
6	H	0.241
7	H	0.245

	x	y	z	Total
	1.647	0.368	0.251	1.706
CHELPG
AIM
ESP

	x	y	z
x	6.465	0.460	-0.007
y	0.460	4.333	-0.016
z	-0.007	-0.016	3.266

<r²>	75.799
(<r²>)^1/2	8.706

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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