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	hartrees
Energy at 0K	-538.727191
Energy at 298.15K	-538.730665
HF Energy	-538.727191
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3253	5.35
2	A	3141	3141	10.50
3	A	3090	3090	12.71
4	A	3010	3010	17.27
5	A	1492	1492	3.06
6	A	1472	1472	8.09
7	A	1416	1416	5.29
8	A	1292	1292	41.71
9	A	1128	1128	4.34
10	A	1045	1045	18.06
11	A	1009	1009	0.75
12	A	750	750	25.20
13	A	376	376	14.85
14	A	313	313	15.81
15	A	172	172	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.598	-0.060
C2	1.648	-0.264	0.008
Cl3	-1.112	-0.129	0.005
H4	0.450	1.659	0.150
H5	1.599	-1.073	-0.728
H6	2.542	0.333	-0.190
H7	1.767	-0.732	0.996

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4831	1.7176	1.0813	2.1395	2.1203	2.1529
C2	1.4831		2.7632	2.2700	1.0952	1.0934	1.0999
Cl3	1.7176	2.7632		2.3780	2.9633	3.6886	3.1035
H4	1.0813	2.2700	2.3780		3.0915	2.5008	2.8575
H5	2.1395	1.0952	2.9633	3.0915		1.7765	1.7660
H6	2.1203	1.0934	3.6886	2.5008	1.7765		1.7727
H7	2.1529	1.0999	3.1035	2.8575	1.7660	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.273	C1	C2	H6	109.838
C1	C2	H7	112.068	C2	C1	Cl3	119.204
C2	C1	H4	123.800	H5	C2	H6	108.530
H5	C2	H7	107.135	H6	C2	H7	107.854

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.103
2	C	-0.436
3	Cl	-0.112
4	H	0.171
5	H	0.164
6	H	0.156
7	H	0.160

	x	y	z	Total
	1.578	0.392	0.194	1.637
CHELPG
AIM
ESP

	x	y	z
x	6.390	0.320	0.003
y	0.320	4.565	0.011
z	0.003	0.011	3.660

<r²>	75.438
(<r²>)^1/2	8.685

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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