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	hartrees
Energy at 0K	-538.721464
Energy at 298.15K	-538.724947
HF Energy	-538.721464
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3264	6.60
2	A	3156	3156	11.55
3	A	3104	3104	14.79
4	A	3022	3022	18.53
5	A	1506	1506	3.42
6	A	1485	1485	9.09
7	A	1433	1433	7.70
8	A	1310	1310	42.10
9	A	1135	1135	3.86
10	A	1054	1054	22.21
11	A	1015	1015	0.75
12	A	749	749	29.12
13	A	380	380	17.86
14	A	314	314	20.44
15	A	175	175	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.599	-0.061
C2	1.651	-0.265	0.008
Cl3	-1.116	-0.129	0.005
H4	0.456	1.659	0.153
H5	1.607	-1.070	-0.734
H6	2.546	0.333	-0.183
H7	1.765	-0.738	0.994

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4832	1.7250	1.0823	2.1402	2.1186	2.1537
C2	1.4832		2.7700	2.2703	1.0952	1.0932	1.0999
Cl3	1.7250	2.7700		2.3847	2.9741	3.6951	3.1065
H4	1.0823	2.2703	2.3847		3.0919	2.4979	2.8588
H5	2.1402	1.0952	2.9741	3.0919		1.7758	1.7669
H6	2.1186	1.0932	3.6951	2.4979	1.7758		1.7728
H7	2.1537	1.0999	3.1065	2.8588	1.7669	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.317	C1	C2	H6	109.708
C1	C2	H7	112.128	C2	C1	Cl3	119.217
C2	C1	H4	123.736	H5	C2	H6	108.471
H5	C2	H7	107.204	H6	C2	H7	107.872

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	-0.227
2	C	-0.381
3	Cl	-0.019
4	H	0.173
5	H	0.156
6	H	0.147
7	H	0.152

	x	y	z	Total
	1.634	0.390	0.228	1.695
CHELPG
AIM
ESP

	x	y	z
x	6.023	0.424	-0.001
y	0.424	4.176	0.019
z	-0.001	0.019	3.123

<r²>	75.788
(<r²>)^1/2	8.706

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)