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	hartrees
Energy at 0K	-538.442153
Energy at 298.15K	-538.445528
HF Energy	-538.442153
Nuclear repulsion energy	94.223411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3118	7.99
2	A	3061	3011	10.21
3	A	3005	2955	14.01
4	A	2921	2873	23.26
5	A	1463	1439	3.01
6	A	1440	1416	8.99
7	A	1384	1362	6.22
8	A	1280	1259	40.48
9	A	1112	1094	5.61
10	A	1022	1005	23.80
11	A	978	962	1.23
12	A	724	712	28.14
13	A	370	364	19.60
14	A	304	299	20.45
15	A	148	146	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.598	-0.063
C2	1.657	-0.264	0.008
Cl3	-1.121	-0.129	0.005
H4	0.457	1.667	0.159
H5	1.610	-1.092	-0.723
H6	2.557	0.338	-0.205
H7	1.793	-0.729	1.009

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4846	1.7333	1.0916	2.1533	2.1268	2.1707
C2	1.4846		2.7817	2.2790	1.1053	1.1034	1.1116
Cl3	1.7333	2.7817		2.3952	2.9868	3.7136	3.1406
H4	1.0916	2.2790	2.3952		3.1177	2.5120	2.8719
H5	2.1533	1.1053	2.9868	3.1177		1.7912	1.7793
H6	2.1268	1.1034	3.7136	2.5120	1.7912		1.7866
H7	2.1707	1.1116	3.1406	2.8719	1.7793	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.650	C1	C2	H6	109.652
C1	C2	H7	112.674	C2	C1	Cl3	119.435
C2	C1	H4	123.696	H5	C2	H6	108.381
H5	C2	H7	106.763	H6	C2	H7	107.532

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

using model chemistry: PBEPBEultrafine/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	-0.252
2	C	-0.498
3	Cl	-0.001
4	H	0.195
5	H	0.190
6	H	0.181
7	H	0.185

	x	y	z	Total
	1.524	0.329	0.239	1.578
CHELPG
AIM
ESP

	x	y	z
x	6.368	0.384	0.015
y	0.384	4.257	0.006
z	0.015	0.006	3.136

<r²>	76.418
(<r²>)^1/2	8.742

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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