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	hartrees
Energy at 0K	-538.734115
Energy at 298.15K	-538.737478
HF Energy	-538.734115
Nuclear repulsion energy	94.461841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3171	8.59
2	A	3059	3059	13.81
3	A	3006	3006	17.14
4	A	2925	2925	25.97
5	A	1452	1452	1.90
6	A	1431	1431	5.99
7	A	1374	1374	2.11
8	A	1264	1264	41.02
9	A	1098	1098	5.29
10	A	1012	1012	19.31
11	A	979	979	0.61
12	A	708	708	27.98
13	A	370	370	16.12
14	A	307	307	13.80
15	A	136	136	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.599	-0.064
C2	1.654	-0.264	0.008
Cl3	-1.118	-0.129	0.005
H4	0.452	1.661	0.162
H5	1.599	-1.094	-0.712
H6	2.551	0.331	-0.213
H7	1.791	-0.716	1.008

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4856	1.7285	1.0856	2.1473	2.1248	2.1641
C2	1.4856		2.7759	2.2758	1.0996	1.0984	1.1057
Cl3	1.7285	2.7759		2.3860	2.9708	3.7037	3.1325
H4	1.0856	2.2758	2.3860		3.1097	2.5131	2.8569
H5	2.1473	1.0996	2.9708	3.1097		1.7847	1.7712
H6	2.1248	1.0984	3.7037	2.5131	1.7847		1.7789
H7	2.1641	1.1057	3.1325	2.8569	1.7712	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.448	C1	C2	H6	109.723
C1	C2	H7	112.433	C2	C1	Cl3	119.262
C2	C1	H4	123.778	H5	C2	H6	108.582
H5	C2	H7	106.865	H6	C2	H7	107.626

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

using model chemistry: B97D3/6-31G(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	-0.077
2	C	-0.385
3	Cl	-0.113
4	H	0.147
5	H	0.147
6	H	0.138
7	H	0.142

	x	y	z	Total
	1.516	0.349	0.200	1.569
CHELPG
AIM
ESP

	x	y	z
x	6.708	0.296	0.013
y	0.296	4.659	0.007
z	0.013	0.007	3.699

<r²>	75.982
(<r²>)^1/2	8.717

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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