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	hartrees
Energy at 0K	-538.490269
Energy at 298.15K	-538.493797
HF Energy	-538.368410
Nuclear repulsion energy	94.613837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3105	8.82
2	A	3163	3002	11.81
3	A	3118	2960	14.95
4	A	3037	2883	18.85
5	A	1534	1456	2.77
6	A	1515	1438	8.04
7	A	1458	1384	4.86
8	A	1344	1276	42.79
9	A	1143	1085	3.17
10	A	1066	1012	21.96
11	A	1034	981	0.83
12	A	746	708	30.05
13	A	421	400	29.46
14	A	332	315	6.72
15	A	165	157	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.601	-0.075
C2	1.652	-0.266	0.010
Cl3	-1.116	-0.128	0.006
H4	0.459	1.650	0.189
H5	1.593	-1.095	-0.701
H6	2.545	0.322	-0.214
H7	1.778	-0.703	1.011

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4855	1.7284	1.0815	2.1401	2.1197	2.1562
C2	1.4855		2.7713	2.2640	1.0940	1.0932	1.0997
Cl3	1.7284	2.7713		2.3823	2.9625	3.6957	3.1175
H4	1.0815	2.2640	2.3823		3.1009	2.5057	2.8200
H5	2.1401	1.0940	2.9625	3.1009		1.7759	1.7665
H6	2.1197	1.0932	3.6957	2.5057	1.7759		1.7722
H7	2.1562	1.0997	3.1175	2.8200	1.7665	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.221	C1	C2	H6	109.635
C1	C2	H7	112.175	C2	C1	Cl3	118.954
C2	C1	H4	122.991	H5	C2	H6	108.573
H5	C2	H7	107.270	H6	C2	H7	107.832

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

using model chemistry: B2PLYP/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	-0.230
2	C	-0.472
3	Cl	-0.023
4	H	0.194
5	H	0.182
6	H	0.172
7	H	0.177

	x	y	z	Total
	1.581	0.388	0.271	1.650
CHELPG
AIM
ESP

	x	y	z
x	5.952	0.448	-0.008
y	0.448	4.085	0.028
z	-0.008	0.028	3.055

<r²>	76.015
(<r²>)^1/2	8.719

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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