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	hartrees
Energy at 0K	-538.495799
Energy at 298.15K	-538.499253
HF Energy	-538.495799
Nuclear repulsion energy	94.906069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3114	6.75
2	A	3157	3009	9.46
3	A	3106	2961	12.73
4	A	3026	2885	18.23
5	A	1509	1438	3.41
6	A	1489	1419	9.95
7	A	1436	1368	8.71
8	A	1327	1265	40.76
9	A	1146	1092	4.17
10	A	1059	1010	23.65
11	A	1012	964	0.98
12	A	756	720	27.92
13	A	383	365	20.76
14	A	315	300	18.38
15	A	151	144	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.596	-0.063
C2	1.647	-0.263	0.008
Cl3	-1.112	-0.128	0.005
H4	0.453	1.656	0.159
H5	1.598	-1.082	-0.720
H6	2.541	0.333	-0.201
H7	1.774	-0.722	1.002

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4798	1.7183	1.0833	2.1392	2.1177	2.1542
C2	1.4798		2.7624	2.2657	1.0965	1.0949	1.1018
Cl3	1.7183	2.7624		2.3787	2.9629	3.6881	3.1106
H4	1.0833	2.2657	2.3787		3.0951	2.4983	2.8482
H5	2.1392	1.0965	2.9629	3.0951		1.7777	1.7678
H6	2.1177	1.0949	3.6881	2.4983	1.7777		1.7741
H7	2.1542	1.1018	3.1106	2.8482	1.7678	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.400	C1	C2	H6	109.764
C1	C2	H7	112.287	C2	C1	Cl3	119.293
C2	C1	H4	123.506	H5	C2	H6	108.435
H5	C2	H7	107.062	H6	C2	H7	107.734

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

using model chemistry: PBE1PBE/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	-0.268
2	C	-0.539
3	Cl	-0.006
4	H	0.215
5	H	0.204
6	H	0.195
7	H	0.199

	x	y	z	Total
	1.589	0.383	0.238	1.652
CHELPG
AIM
ESP

	x	y	z
x	6.001	0.411	0.003
y	0.411	4.123	0.014
z	0.003	0.014	3.076

<r²>	75.540
(<r²>)^1/2	8.691

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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