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	hartrees
Energy at 0K	-538.768401
Energy at 298.15K	-538.771796
HF Energy	-538.768401
Nuclear repulsion energy	94.275445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	16.12
2	A	3046	3046	19.95
3	A	2995	2995	24.06
4	A	2914	2914	34.87
5	A	1471	1471	3.17
6	A	1449	1449	9.67
7	A	1393	1393	5.53
8	A	1283	1283	39.48
9	A	1103	1103	4.26
10	A	1020	1020	25.83
11	A	989	989	0.74
12	A	698	698	34.63
13	A	378	378	24.13
14	A	309	309	18.27
15	A	149	149	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.600	-0.069
C2	1.656	-0.265	0.009
Cl3	-1.121	-0.128	0.006
H4	0.455	1.658	0.175
H5	1.611	-1.087	-0.719
H6	2.556	0.329	-0.196
H7	1.781	-0.726	1.006

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4834	1.7376	1.0854	2.1467	2.1227	2.1624
C2	1.4834		2.7810	2.2736	1.0989	1.0974	1.1051
Cl3	1.7376	2.7810		2.3886	2.9850	3.7109	3.1275
H4	1.0854	2.2736	2.3886		3.1099	2.5132	2.8515
H5	2.1467	1.0989	2.9850	3.1099		1.7808	1.7703
H6	2.1227	1.0974	3.7109	2.5132	1.7808		1.7770
H7	2.1624	1.1051	3.1275	2.8515	1.7703	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.601	C1	C2	H6	109.767
C1	C2	H7	112.485	C2	C1	Cl3	119.187
C2	C1	H4	123.778	H5	C2	H6	108.354
H5	C2	H7	106.883	H6	C2	H7	107.568

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

using model chemistry: B97D3/6-311G*

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	-0.299
2	C	-0.587
3	Cl	-0.037
4	H	0.249
5	H	0.231
6	H	0.220
7	H	0.222

	x	y	z	Total
	1.610	0.330	0.272	1.666
CHELPG
AIM
ESP

	x	y	z
x	6.829	0.457	-0.004
y	0.457	4.470	-0.018
z	-0.004	-0.018	3.345

<r²>	76.667
(<r²>)^1/2	8.756

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

using model chemistry: B97D3/6-311G*

States and conformations

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