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	hartrees
Energy at 0K	-536.126544
Energy at 298.15K	-536.130026
HF Energy	-536.126544
Nuclear repulsion energy	92.138390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3131	4.31
2	A	3114	3005	6.30
3	A	3075	2967	8.38
4	A	2998	2893	10.61
5	A	1545	1491	5.16
6	A	1528	1474	11.81
7	A	1462	1410	10.32
8	A	1284	1239	52.69
9	A	1117	1078	5.23
10	A	1052	1015	6.68
11	A	1026	990	23.29
12	A	643	621	41.06
13	A	416	401	47.10
14	A	321	310	4.29
15	A	173	167	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.516	0.636	-0.091
C2	1.672	-0.291	0.013
Cl3	-1.152	-0.126	0.007
H4	0.512	1.666	0.238
H5	1.585	-1.109	-0.711
H6	2.600	0.258	-0.186
H7	1.750	-0.741	1.015

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4848	1.8367	1.0811	2.1380	2.1199	2.1547
C2	1.4848		2.8282	2.2856	1.0957	1.0962	1.1021
Cl3	1.8367	2.8282		2.4563	2.9946	3.7762	3.1327
H4	1.0811	2.2856	2.4563		3.1227	2.5541	2.8159
H5	2.1380	1.0957	2.9946	3.1227		1.7817	1.7726
H6	2.1199	1.0962	3.7762	2.5541	1.7817		1.7785
H7	2.1547	1.1021	3.1327	2.8159	1.7726	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.992	C1	C2	H6	109.518
C1	C2	H7	111.953	C2	C1	Cl3	116.347
C2	C1	H4	125.197	H5	C2	H6	108.749
H5	C2	H7	107.520	H6	C2	H7	108.003

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

using model chemistry: B3LYP/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	-0.328
2	C	-0.597
3	Cl	0.008
4	H	0.241
5	H	0.232
6	H	0.220
7	H	0.224

	x	y	z	Total
	2.159	0.456	0.404	2.244
CHELPG
AIM
ESP

	x	y	z
x	6.086	0.597	-0.028
y	0.597	3.689	0.032
z	-0.028	0.032	2.526

<r²>	78.984
(<r²>)^1/2	8.887

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

using model chemistry: B3LYP/3-21G

States and conformations

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