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	hartrees
Energy at 0K	-536.052015
Energy at 298.15K	-536.055461
HF Energy	-536.052015
Nuclear repulsion energy	91.319531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3138	6.77
2	A	3030	3013	7.96
3	A	2990	2974	9.75
4	A	2905	2889	14.81
5	A	1509	1500	4.33
6	A	1489	1481	10.20
7	A	1420	1412	7.22
8	A	1247	1240	49.54
9	A	1083	1077	5.44
10	A	1022	1017	4.79
11	A	992	986	26.54
12	A	620	617	39.71
13	A	423	421	48.09
14	A	312	310	3.40
15	A	174	174	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.527	0.642	-0.099
C2	1.685	-0.294	0.014
Cl3	-1.163	-0.127	0.007
H4	0.519	1.670	0.260
H5	1.595	-1.125	-0.706
H6	2.619	0.256	-0.195
H7	1.770	-0.738	1.028

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4927	1.8595	1.0889	2.1520	2.1297	2.1719
C2	1.4927		2.8527	2.2971	1.1031	1.1042	1.1107
Cl3	1.8595	2.8527		2.4738	3.0185	3.8071	3.1649
H4	1.0889	2.2971	2.4738		3.1470	2.5725	2.8203
H5	2.1520	1.1031	3.0185	3.1470		1.7943	1.7848
H6	2.1297	1.1042	3.8071	2.5725	1.7943		1.7904
H7	2.1719	1.1107	3.1649	2.8203	1.7848	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.116	C1	C2	H6	109.276
C1	C2	H7	112.245	C2	C1	Cl3	116.215
C2	C1	H4	124.963	H5	C2	H6	108.760
H5	C2	H7	107.460	H6	C2	H7	107.869

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

using model chemistry: BLYP/3-21G

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	-0.304
2	C	-0.560
3	Cl	0.003
4	H	0.223
5	H	0.219
6	H	0.208
7	H	0.211

	x	y	z	Total
	2.109	0.394	0.435	2.189
CHELPG
AIM
ESP

	x	y	z
x	6.426	0.579	-0.026
y	0.579	3.796	0.027
z	-0.026	0.027	2.589

<r²>	80.094
(<r²>)^1/2	8.950

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

using model chemistry: BLYP/3-21G

States and conformations

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