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	hartrees
Energy at 0K	-536.132280
Energy at 298.15K	-536.135758
HF Energy	-536.132280
Nuclear repulsion energy	89.696536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3063	1.26
2	A'	3169	3057	3.04
3	A'	1555	1501	0.89
4	A'	1517	1463	9.64
5	A'	1199	1157	5.29
6	A'	1106	1067	2.39
7	A'	786	759	61.06
8	A'	271	262	1.94
9	A'	251	242	39.61
10	A"	3282	3167	2.84
11	A"	3245	3131	0.01
12	A"	1279	1234	0.05
13	A"	1012	977	0.11
14	A"	824	796	4.18
15	A"	369	356	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.418	0.945	0.000
C2	0.000	1.033	0.000
Cl3	0.675	-0.958	0.000
H4	-1.964	0.837	0.929
H5	-1.964	0.837	-0.929
H6	0.483	1.369	-0.912
H7	0.483	1.369	0.912

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4203	2.8278	1.0832	1.0832	2.1499	2.1499
C2	1.4203		2.1015	2.1812	2.1812	1.0849	1.0849
Cl3	2.8278	2.1015		3.3231	3.3231	2.5061	2.5061
H4	1.0832	2.1812	3.3231		1.8587	3.1075	2.5036
H5	1.0832	2.1812	3.3231	1.8587		2.5036	3.1075
H6	2.1499	1.0849	2.5061	3.1075	2.5036		1.8232
H7	2.1499	1.0849	2.5061	2.5036	3.1075	1.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	105.175	C1	C2	H6	117.596
C1	C2	H7	117.596	C2	C1	H4	120.612
C2	C1	H5	120.612	Cl3	C2	H6	98.668
Cl3	C2	H7	98.668	H4	C1	H5	118.165

All results from a given calculation for CH₂CH₂Cl (2-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	-0.296
2	C	-0.483
3	Cl	-0.185
4	H	0.222
5	H	0.222
6	H	0.261
7	H	0.261

	x	y	z	Total
	-1.545	2.847	0.000	3.239
CHELPG
AIM
ESP

	x	y	z
x	5.381	-1.947	0.000
y	-1.947	5.451	0.000
z	0.000	0.000	3.096

<r²>	79.730
(<r²>)^1/2	8.929

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)