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	hartrees
Energy at 0K	-28.547570
Energy at 298.15K	-28.551018
HF Energy	-28.547570
Nuclear repulsion energy	36.814335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3095	16.30
2	A	3081	3003	18.80
3	A	3037	2960	26.02
4	A	2951	2875	27.55
5	A	1507	1469	5.11
6	A	1484	1446	14.35
7	A	1432	1395	9.56
8	A	1275	1243	55.06
9	A	1115	1087	2.85
10	A	1029	1003	26.60
11	A	1017	991	1.10
12	A	665	648	40.22
13	A	393	383	42.22
14	A	311	303	7.87
15	A	161	157	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.627	-0.079
C2	1.696	-0.284	0.011
Cl3	-1.160	-0.129	0.006
H4	0.494	1.677	0.204
H5	1.634	-1.097	-0.724
H6	2.608	0.294	-0.186
H7	1.795	-0.747	1.008

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5038	1.8280	1.0876	2.1602	2.1347	2.1766
C2	1.5038		2.8600	2.3081	1.0978	1.0982	1.1038
Cl3	1.8280	2.8600		2.4564	3.0454	3.7969	3.1806
H4	1.0876	2.3081	2.4564		3.1392	2.5565	2.8660
H5	2.1602	1.0978	3.0454	3.1392		1.7820	1.7745
H6	2.1347	1.0982	3.7969	2.5565	1.7820		1.7810
H7	2.1766	1.1038	3.1806	2.8660	1.7745	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.317	C1	C2	H6	109.264
C1	C2	H7	112.266	C2	C1	Cl3	117.952
C2	C1	H4	125.145	H5	C2	H6	108.489
H5	C2	H7	107.413	H6	C2	H7	107.962

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

using model chemistry: B3LYP/CEP-121G

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	-0.218
2	C	-0.448
3	Cl	-0.033
4	H	0.181
5	H	0.180
6	H	0.165
7	H	0.174

	x	y	z	Total
	2.117	0.458	0.365	2.197
CHELPG
AIM
ESP

	x	y	z
x	6.711	0.613	-0.022
y	0.613	4.390	-0.016
z	-0.022	-0.016	3.254

<r²>	58.850
(<r²>)^1/2	7.671

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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