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	hartrees
Energy at 0K	-532.787572
Energy at 298.15K	-532.791035
HF Energy	-532.787572
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3519	1.06
2	A	3480	3480	0.24
3	A	3470	3470	1.18
4	A	3327	3327	0.19
5	A	1671	1671	3.13
6	A	1660	1660	6.18
7	A	1573	1573	3.42
8	A	1397	1397	56.54
9	A	1197	1197	6.80
10	A	1121	1121	15.73
11	A	1103	1103	6.99
12	A	797	797	22.22
13	A	533	533	15.03
14	A	331	331	1.82
15	A	149	149	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.475	0.626	-0.112
C2	1.685	-0.281	0.016
Cl3	-1.144	-0.130	0.009
H4	0.498	1.652	0.287
H5	1.604	-1.141	-0.667
H6	2.591	0.290	-0.236
H7	1.796	-0.669	1.044

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.5181	1.7905	1.1013	2.1694	2.1466	2.1818
C2	1.5181		2.8329	2.2850	1.1002	1.1006	1.1045
Cl3	1.7905	2.8329		2.4390	3.0055	3.7666	3.1632
H4	1.1013	2.2850	2.4390		3.1520	2.5516	2.7651
H5	2.1694	1.1002	3.0055	3.1520		1.7906	1.7845
H6	2.1466	1.1006	3.7666	2.5516	1.7906		1.7861
H7	2.1818	1.1045	3.1632	2.7651	1.7845	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.890	C1	C2	H6	109.079
C1	C2	H7	111.629	C2	C1	Cl3	117.554
C2	C1	H4	120.630	H5	C2	H6	108.897
H5	C2	H7	108.076	H6	C2	H7	108.195

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

using model chemistry: wB97X-D/STO-3G

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	-0.015
2	C	-0.231
3	Cl	-0.135
4	H	0.096
5	H	0.097
6	H	0.094
7	H	0.094

	x	y	z	Total
	2.000	0.529	0.263	2.085
CHELPG
AIM
ESP

	x	y	z
x	3.315	0.449	-0.031
y	0.449	1.894	0.060
z	-0.031	0.060	1.189

<r²>	77.659
(<r²>)^1/2	8.812

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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