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	hartrees
Energy at 0K	-538.479436
Energy at 298.15K	-538.482845
HF Energy	-538.479436
Nuclear repulsion energy	92.989958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3151	4.81
2	A	3155	3018	9.16
3	A	3105	2970	13.25
4	A	3021	2890	16.43
5	A	1527	1461	6.30
6	A	1505	1440	14.22
7	A	1462	1399	13.20
8	A	1312	1255	50.36
9	A	1162	1112	4.46
10	A	1066	1019	26.46
11	A	1039	994	2.03
12	A	688	658	37.48
13	A	369	353	26.65
14	A	309	296	26.44
15	A	148	141	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.612	-0.063
C2	1.670	-0.277	0.009
Cl3	-1.143	-0.126	0.005
H4	0.489	1.669	0.161
H5	1.613	-1.082	-0.733
H6	2.579	0.302	-0.182
H7	1.778	-0.756	0.995

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4761	1.7964	1.0811	2.1378	2.1124	2.1538
C2	1.4761		2.8169	2.2812	1.0962	1.0951	1.1015
Cl3	1.7964	2.8169		2.4319	3.0087	3.7518	3.1477
H4	1.0811	2.2812	2.4319		3.1033	2.5209	2.8696
H5	2.1378	1.0962	3.0087	3.1033		1.7761	1.7664
H6	2.1124	1.0951	3.7518	2.5209	1.7761		1.7735
H7	2.1538	1.1015	3.1477	2.8696	1.7664	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.571	C1	C2	H6	109.597
C1	C2	H7	112.543	C2	C1	Cl3	118.481
C2	C1	H4	125.562	H5	C2	H6	108.293
H5	C2	H7	106.976	H6	C2	H7	107.686

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

using model chemistry: HSEh1PBE/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	-0.309
2	C	-0.511
3	Cl	0.019
4	H	0.212
5	H	0.202
6	H	0.191
7	H	0.196

	x	y	z	Total
	2.078	0.488	0.280	2.153
CHELPG
AIM
ESP

	x	y	z
x	6.062	0.551	-0.007
y	0.551	3.872	0.008
z	-0.007	0.008	2.723

<r²>	78.114
(<r²>)^1/2	8.838

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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