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	hartrees
Energy at 0K	-538.761198
Energy at 298.15K	-538.764647
HF Energy	-538.761198
Nuclear repulsion energy	94.296808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3109	8.97
2	A	3120	2996	13.20
3	A	3073	2951	16.22
4	A	2993	2875	22.42
5	A	1512	1452	2.63
6	A	1492	1433	7.81
7	A	1436	1379	3.99
8	A	1319	1266	44.09
9	A	1126	1082	3.60
10	A	1048	1006	23.06
11	A	1016	976	0.87
12	A	726	697	32.17
13	A	391	376	25.16
14	A	320	307	11.92
15	A	155	149	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.600	-0.069
C2	1.658	-0.266	0.009
Cl3	-1.122	-0.128	0.006
H4	0.460	1.656	0.175
H5	1.606	-1.092	-0.710
H6	2.553	0.328	-0.208
H7	1.788	-0.715	1.008

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4857	1.7363	1.0834	2.1457	2.1220	2.1612
C2	1.4857		2.7826	2.2702	1.0968	1.0957	1.1028
Cl3	1.7363	2.7826		2.3899	2.9801	3.7086	3.1324
H4	1.0834	2.2702	2.3899		3.1059	2.5079	2.8418
H5	2.1457	1.0968	2.9801	3.1059		1.7790	1.7686
H6	2.1220	1.0957	3.7086	2.5079	1.7790		1.7748
H7	2.1612	1.1028	3.1324	2.8418	1.7686	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.487	C1	C2	H6	109.656
C1	C2	H7	112.370	C2	C1	Cl3	119.250
C2	C1	H4	123.414	H5	C2	H6	108.464
H5	C2	H7	107.039	H6	C2	H7	107.663

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

using model chemistry: B3LYP/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	-0.223
2	C	-0.453
3	Cl	-0.024
4	H	0.186
5	H	0.177
6	H	0.166
7	H	0.171

	x	y	z	Total
	1.589	0.378	0.251	1.653
CHELPG
AIM
ESP

	x	y	z
x	6.119	0.423	0.003
y	0.423	4.145	0.019
z	0.003	0.019	3.084

<r²>	76.393
(<r²>)^1/2	8.740

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

using model chemistry: B3LYP/6-31G*

States and conformations

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