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	hartrees
Energy at 0K	-538.807168
Energy at 298.15K	-538.810590
HF Energy	-538.807168
Nuclear repulsion energy	94.387821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3108	10.81
2	A	3098	2993	16.31
3	A	3050	2947	19.34
4	A	2974	2874	27.10
5	A	1500	1449	3.61
6	A	1480	1430	10.48
7	A	1425	1377	6.70
8	A	1310	1265	40.79
9	A	1120	1082	3.32
10	A	1042	1007	25.25
11	A	1011	977	0.85
12	A	716	692	34.33
13	A	377	365	21.81
14	A	310	299	20.13
15	A	151	146	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.599	-0.066
C2	1.656	-0.265	0.008
Cl3	-1.121	-0.128	0.005
H4	0.455	1.655	0.165
H5	1.614	-1.079	-0.722
H6	2.553	0.328	-0.190
H7	1.777	-0.729	0.998

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4820	1.7365	1.0809	2.1428	2.1198	2.1561
C2	1.4820		2.7803	2.2701	1.0946	1.0932	1.1004
Cl3	1.7365	2.7803		2.3854	2.9853	3.7072	3.1223
H4	1.0809	2.2701	2.3854		3.0990	2.5077	2.8516
H5	2.1428	1.0946	2.9853	3.0990		1.7729	1.7634
H6	2.1198	1.0932	3.7072	2.5077	1.7729		1.7698
H7	2.1561	1.1004	3.1223	2.8516	1.7634	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.654	C1	C2	H6	109.890
C1	C2	H7	112.371	C2	C1	Cl3	119.298
C2	C1	H4	123.942	H5	C2	H6	108.267
H5	C2	H7	106.906	H6	C2	H7	107.566

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

using model chemistry: B3LYP/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	-0.291
2	C	-0.607
3	Cl	-0.042
4	H	0.253
5	H	0.235
6	H	0.224
7	H	0.228

	x	y	z	Total
	1.659	0.370	0.257	1.719
CHELPG
AIM
ESP

	x	y	z
x	6.629	0.478	-0.008
y	0.478	4.375	-0.014
z	-0.008	-0.014	3.287

<r²>	76.716
(<r²>)^1/2	8.759

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

using model chemistry: B3LYP/6-311G*

States and conformations

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