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	hartrees
Energy at 0K	-532.736594
Energy at 298.15K	-532.740084
HF Energy	-532.736594
Nuclear repulsion energy	92.396158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3022	3.56
2	A'	3363	2976	0.29
3	A'	1626	1439	1.29
4	A'	1576	1395	0.21
5	A'	1337	1183	7.36
6	A'	1152	1019	6.63
7	A'	734	650	39.91
8	A'	574	508	16.54
9	A'	309	273	9.22
10	A"	3589	3177	0.58
11	A"	3488	3087	0.36
12	A"	1338	1184	1.10
13	A"	1123	994	0.00
14	A"	820	726	1.65
15	A"	258	228	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	0.852	0.000
C2	0.000	0.882	0.000
Cl3	0.716	-0.855	0.000
H4	-2.033	0.708	0.941
H5	-2.033	0.708	-0.941
H6	0.417	1.359	-0.905
H7	0.417	1.359	0.905

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4902	2.7893	1.0958	1.0958	2.1709	2.1709
C2	1.4902		1.8794	2.2471	2.2471	1.1046	1.1046
Cl3	2.7893	1.8794		3.2993	3.2993	2.4105	2.4105
H4	1.0958	2.2471	3.2993		1.8812	3.1360	2.5356
H5	1.0958	2.2471	3.2993	1.8812		2.5356	3.1360
H6	2.1709	1.1046	2.4105	3.1360	2.5356		1.8103
H7	2.1709	1.1046	2.4105	2.5356	3.1360	1.8103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.217	C1	C2	H6	112.727
C1	C2	H7	112.727	C2	C1	H4	119.895
C2	C1	H5	119.895	Cl3	C2	H6	104.770
Cl3	C2	H7	104.770	H4	C1	H5	118.273

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

using model chemistry: B3PW91/STO-3G

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	-0.112
2	C	-0.116
3	Cl	-0.181
4	H	0.089
5	H	0.089
6	H	0.115
7	H	0.115

	x	y	z	Total
	-1.152	2.068	0.000	2.367
CHELPG
AIM
ESP

	x	y	z
x	2.570	-0.906	0.000
y	-0.906	2.583	0.000
z	0.000	0.000	1.648

<r²>	74.978
(<r²>)^1/2	8.659

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

using model chemistry: B3PW91/STO-3G

States and conformations

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