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	hartrees
Energy at 0K	-536.158349
Energy at 298.15K	-536.161936
HF Energy	-536.158349
Nuclear repulsion energy	92.956949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3049	2.78
2	A'	3129	3002	7.68
3	A'	1537	1474	4.24
4	A'	1499	1438	6.06
5	A'	1267	1216	4.86
6	A'	1089	1045	7.80
7	A'	675	648	88.21
8	A'	491	472	40.44
9	A'	307	295	16.19
10	A"	3290	3156	4.01
11	A"	3196	3067	0.87
12	A"	1292	1240	0.17
13	A"	1078	1034	0.58
14	A"	808	775	5.29
15	A"	249	239	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.843	0.000
C2	0.000	0.903	0.000
Cl3	0.701	-0.860	0.000
H4	-2.000	0.720	0.932
H5	-2.000	0.720	-0.932
H6	0.425	1.350	-0.899
H7	0.425	1.350	0.899

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4618	2.7512	1.0841	1.0841	2.1493	2.1493
C2	1.4618		1.8968	2.2141	2.2141	1.0902	1.0902
Cl3	2.7512	1.8968		3.2648	3.2648	2.4014	2.4014
H4	1.0841	2.2141	3.2648		1.8649	3.1031	2.5051
H5	1.0841	2.2141	3.2648	1.8649		2.5051	3.1031
H6	2.1493	1.0902	2.4014	3.1031	2.5051		1.7985
H7	2.1493	1.0902	2.4014	2.5051	3.1031	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.314	C1	C2	H6	113.956
C1	C2	H7	113.956	C2	C1	H4	120.112
C2	C1	H5	120.112	Cl3	C2	H6	103.709
Cl3	C2	H7	103.709	H4	C1	H5	118.658

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

using model chemistry: B3PW91/3-21G*

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	-0.349
2	C	-0.573
3	Cl	-0.098
4	H	0.233
5	H	0.233
6	H	0.277
7	H	0.277

	x	y	z	Total
	-1.163	2.069	0.000	2.374
CHELPG
AIM
ESP

	x	y	z
x	5.015	-1.279	0.000
y	-1.279	4.645	0.000
z	0.000	0.000	3.461

<r²>	75.130
(<r²>)^1/2	8.668

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

using model chemistry: B3PW91/3-21G*

States and conformations

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