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	hartrees
Energy at 0K	-538.748047
Energy at 298.15K	-538.751501
HF Energy	-538.748047
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3110	5.07
2	A	3138	3004	11.29
3	A	3084	2953	12.76
4	A	3005	2877	18.88
5	A	1462	1399	3.68
6	A	1439	1378	9.60
7	A	1394	1334	9.05
8	A	1285	1230	41.16
9	A	1128	1080	3.92
10	A	1034	990	17.94
11	A	991	948	0.36
12	A	741	710	27.05
13	A	372	356	12.83
14	A	305	292	20.11
15	A	169	162	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.601	-0.061
C2	1.651	-0.267	0.008
Cl3	-1.116	-0.129	0.005
H4	0.453	1.668	0.151
H5	1.608	-1.067	-0.745
H6	2.552	0.335	-0.171
H7	1.755	-0.751	0.996

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4831	1.7297	1.0877	2.1427	2.1208	2.1549
C2	1.4831		2.7708	2.2802	1.0998	1.0979	1.1046
Cl3	1.7297	2.7708		2.3901	2.9772	3.7013	3.1001
H4	1.0877	2.2802	2.3901		3.1012	2.5068	2.8735
H5	2.1427	1.0998	2.9772	3.1012		1.7852	1.7753
H6	2.1208	1.0979	3.7013	2.5068	1.7852		1.7818
H7	2.1549	1.1046	3.1001	2.8735	1.7753	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.243	C1	C2	H6	109.610
C1	C2	H7	111.941	C2	C1	Cl3	118.983
C2	C1	H4	124.271	H5	C2	H6	108.642
H5	C2	H7	107.288	H6	C2	H7	107.995

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

using model chemistry: wB97X-D/aug-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	0.117
2	C	0.593
3	Cl	-0.127
4	H	-0.329
5	H	-0.077
6	H	-0.121
7	H	-0.056

	x	y	z	Total
	1.648	0.374	0.207	1.703
CHELPG
AIM
ESP

	x	y	z
x	7.487	0.219	-0.003
y	0.219	5.658	-0.059
z	-0.003	-0.059	4.985

<r²>	76.180
(<r²>)^1/2	8.728

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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