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	hartrees
Energy at 0K	-538.676349
Energy at 298.15K	-538.679784
HF Energy	-538.676349
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3290	4.96
2	A	3157	3157	10.92
3	A	3106	3106	14.78
4	A	3024	3024	16.58
5	A	1537	1537	7.01
6	A	1516	1516	14.11
7	A	1474	1474	12.93
8	A	1311	1311	51.11
9	A	1155	1155	4.32
10	A	1070	1070	25.08
11	A	1049	1049	1.81
12	A	699	699	36.98
13	A	369	369	23.41
14	A	307	307	30.95
15	A	162	162	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.613	-0.062
C2	1.673	-0.277	0.009
Cl3	-1.144	-0.127	0.005
H4	0.489	1.671	0.159
H5	1.619	-1.075	-0.741
H6	2.582	0.305	-0.172
H7	1.773	-0.762	0.992

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4814	1.7961	1.0811	2.1410	2.1160	2.1552
C2	1.4814		2.8213	2.2850	1.0960	1.0944	1.1008
Cl3	1.7961	2.8213		2.4341	3.0154	3.7551	3.1444
H4	1.0811	2.2850	2.4341		3.1032	2.5207	2.8747
H5	2.1410	1.0960	3.0154	3.1032		1.7766	1.7674
H6	2.1160	1.0944	3.7551	2.5207	1.7766		1.7742
H7	2.1552	1.1008	3.1444	2.8747	1.7674	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.454	C1	C2	H6	109.544
C1	C2	H7	112.315	C2	C1	Cl3	118.494
C2	C1	H4	125.456	H5	C2	H6	108.398
H5	C2	H7	107.134	H6	C2	H7	107.845

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

using model chemistry: wB97X-D/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	-0.308
2	C	-0.489
3	Cl	0.013
4	H	0.212
5	H	0.196
6	H	0.185
7	H	0.191

	x	y	z	Total
	2.109	0.503	0.281	2.186
CHELPG
AIM
ESP

	x	y	z
x	6.005	0.574	-0.010
y	0.574	3.865	0.011
z	-0.010	0.011	2.723

<r²>	78.211
(<r²>)^1/2	8.844

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

using model chemistry: wB97X-D/6-31G

States and conformations

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