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	hartrees
Energy at 0K	-538.741076
Energy at 298.15K	-538.744564
HF Energy	-538.741076
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3083	4.95
2	A	3147	2998	8.60
3	A	3094	2948	11.72
4	A	3009	2866	18.12
5	A	1463	1393	3.26
6	A	1445	1377	9.65
7	A	1399	1332	6.99
8	A	1281	1221	42.04
9	A	1129	1076	4.15
10	A	1037	988	21.09
11	A	994	947	0.82
12	A	744	708	28.86
13	A	384	366	20.59
14	A	320	305	14.98
15	A	174	166	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.602	-0.068
C2	1.650	-0.266	0.009
Cl3	-1.116	-0.129	0.006
H4	0.456	1.666	0.171
H5	1.597	-1.090	-0.721
H6	2.554	0.326	-0.198
H7	1.768	-0.724	1.010

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4834	1.7296	1.0908	2.1454	2.1255	2.1586
C2	1.4834		2.7700	2.2773	1.1019	1.1001	1.1072
Cl3	1.7296	2.7700		2.3916	2.9685	3.7035	3.1119
H4	1.0908	2.2773	2.3916		3.1131	2.5157	2.8531
H5	2.1454	1.1019	2.9685	3.1131		1.7877	1.7774
H6	2.1255	1.1001	3.7035	2.5157	1.7877		1.7835
H7	2.1586	1.1072	3.1119	2.8531	1.7774	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.310	C1	C2	H6	109.831
C1	C2	H7	112.047	C2	C1	Cl3	118.914
C2	C1	H4	123.699	H5	C2	H6	108.561
H5	C2	H7	107.143	H6	C2	H7	107.806

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.176
2	C	-0.033
3	Cl	-0.069
4	H	0.083
5	H	0.067
6	H	0.061
7	H	0.067

	x	y	z	Total
	1.566	0.328	0.250	1.619
CHELPG
AIM
ESP

	x	y	z
x	6.241	0.394	-0.005
y	0.394	4.286	0.015
z	-0.005	0.015	3.210

<r²>	75.962
(<r²>)^1/2	8.716

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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