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	hartrees
Energy at 0K	-536.126540
Energy at 298.15K	-536.130020
HF Energy	-536.126540
Nuclear repulsion energy	92.137661

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	6.29
3	A	3075	2967	8.39
4	A	2997	2892	10.61
5	A	1545	1490	5.12
6	A	1528	1474	11.83
7	A	1462	1410	10.33
8	A	1284	1239	52.62
9	A	1117	1078	5.24
10	A	1052	1015	6.70
11	A	1026	990	23.25
12	A	642	620	41.09
13	A	415	400	47.05
14	A	321	309	4.36
15	A	172	166	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.516	0.636	-0.091
C2	1.672	-0.290	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	1.8366	1.0811	2.1381	2.1198	2.1547
C2	1.4848		2.8284	2.2855	1.0958	1.0963	1.1021
Cl3	1.8366	2.8284		2.4561	2.9953	3.7764	3.1329
H4	1.0811	2.2855	2.4561		3.1227	2.5537	2.8160
H5	2.1381	1.0958	2.9953	3.1227		1.7817	1.7726
H6	2.1198	1.0963	3.7764	2.5537	1.7817		1.7785
H7	2.1547	1.1021	3.1329	2.8160	1.7726	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.003	C1	C2	H6	109.514
C1	C2	H7	111.953	C2	C1	Cl3	116.367
C2	C1	H4	125.191	H5	C2	H6	108.746
H5	C2	H7	107.516	H6	C2	H7	108.003

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

using model chemistry: B3LYPultrafine/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	2.243
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	2.525

<r²>	78.989
(<r²>)^1/2	8.888

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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