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	hartrees
Energy at 0K	-538.442154
Energy at 298.15K	-538.445533
HF Energy	-538.442154
Nuclear repulsion energy	94.225617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3126	8.08
2	A	3062	3018	10.21
3	A	3006	2963	13.95
4	A	2922	2880	23.28
5	A	1463	1442	3.02
6	A	1440	1419	9.00
7	A	1385	1365	6.23
8	A	1280	1262	40.35
9	A	1112	1096	5.59
10	A	1021	1006	23.87
11	A	978	964	1.22
12	A	723	713	28.25
13	A	371	366	20.78
14	A	306	301	19.31
15	A	148	146	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.598	-0.064
C2	1.657	-0.264	0.008
Cl3	-1.121	-0.129	0.005
H4	0.457	1.666	0.161
H5	1.609	-1.094	-0.721
H6	2.557	0.337	-0.208
H7	1.795	-0.726	1.010

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4847	1.7333	1.0916	2.1531	2.1269	2.1708
C2	1.4847		2.7816	2.2785	1.1052	1.1034	1.1116
Cl3	1.7333	2.7816		2.3950	2.9854	3.7134	3.1415
H4	1.0916	2.2785	2.3950		3.1183	2.5126	2.8691
H5	2.1531	1.1052	2.9854	3.1183		1.7913	1.7793
H6	2.1269	1.1034	3.7134	2.5126	1.7913		1.7866
H7	2.1708	1.1116	3.1415	2.8691	1.7793	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.633	C1	C2	H6	109.655
C1	C2	H7	112.676	C2	C1	Cl3	119.425
C2	C1	H4	123.641	H5	C2	H6	108.397
H5	C2	H7	106.766	H6	C2	H7	107.527

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

using model chemistry: PBEPBE/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	-0.252
2	C	-0.498
3	Cl	-0.001
4	H	0.195
5	H	0.190
6	H	0.181
7	H	0.185

	x	y	z	Total
	1.524	0.328	0.243	1.578
CHELPG
AIM
ESP

	x	y	z
x	6.368	0.385	0.015
y	0.385	4.256	0.007
z	0.015	0.007	3.138

<r²>	76.414
(<r²>)^1/2	8.741

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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