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	hartrees
Energy at 0K	-534.657395
Energy at 298.15K	-534.660521
HF Energy	-534.657395
Nuclear repulsion energy	95.235158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3128	0.88
2	A	3067	3012	3.33
3	A	2961	2908	9.79
4	A	2925	2872	8.90
5	A	1482	1455	6.68
6	A	1456	1430	15.06
7	A	1399	1374	19.21
8	A	1282	1259	30.12
9	A	1128	1108	8.51
10	A	1055	1036	27.36
11	A	997	979	4.96
12	A	739	726	25.27
13	A	353	347	1.26
14	A	264	259	50.01
15	A	31	30	16.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.442	0.596	0.000
C2	1.632	-0.263	-0.000
Cl3	-1.105	-0.128	-0.000
H4	0.458	1.686	-0.001
H5	1.665	-0.929	-0.889
H6	2.548	0.354	-0.000
H7	1.665	-0.929	0.889

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4675	1.7087	1.0898	2.1478	2.1191	2.1477
C2	1.4675		2.7405	2.2753	1.1115	1.1034	1.1115
Cl3	1.7087	2.7405		2.3945	3.0175	3.6842	3.0175
H4	1.0898	2.2753	2.3945		3.0144	2.4786	3.0149
H5	2.1478	1.1115	3.0175	3.0144		1.7928	1.7775
H6	2.1191	1.1034	3.6842	2.4786	1.7928		1.7928
H7	2.1477	1.1115	3.0175	3.0149	1.7775	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.035	C1	C2	H6	110.226
C1	C2	H7	112.030	C2	C1	Cl3	119.078
C2	C1	H4	125.024	H5	C2	H6	108.080
H5	C2	H7	106.183	H6	C2	H7	108.081

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

using model chemistry: LSDA/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	-0.339
2	C	-0.679
3	Cl	0.037
4	H	0.252
5	H	0.245
6	H	0.239
7	H	0.245

	x	y	z	Total
	1.450	0.288	-0.001	1.478
CHELPG
AIM
ESP

	x	y	z
x	6.059	0.346	0.000
y	0.346	4.024	0.000
z	0.000	0.000	2.815

<r²>	74.982
(<r²>)^1/2	8.659

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

using model chemistry: LSDA/3-21G*

States and conformations

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