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	hartrees
Energy at 0K	-538.444756
Energy at 298.15K	-538.448258
HF Energy	-538.444756
Nuclear repulsion energy	93.214576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3068	2.83
2	A'	3037	3005	9.62
3	A'	1446	1431	0.25
4	A'	1412	1398	3.29
5	A'	1181	1169	9.71
6	A'	1095	1083	7.89
7	A'	660	653	64.00
8	A'	517	512	34.55
9	A'	287	284	13.42
10	A"	3209	3176	3.95
11	A"	3104	3072	1.90
12	A"	1207	1195	0.21
13	A"	1014	1004	0.63
14	A"	756	748	1.81
15	A"	226	224	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.841	0.000
C2	0.000	0.890	0.000
Cl3	0.700	-0.854	0.000
H4	-2.008	0.719	0.936
H5	-2.008	0.719	-0.936
H6	0.432	1.343	-0.902
H7	0.432	1.343	0.902

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4602	2.7452	1.0915	1.0915	2.1546	2.1546
C2	1.4602		1.8790	2.2221	2.2221	1.0975	1.0975
Cl3	2.7452	1.8790		3.2691	3.2691	2.3891	2.3891
H4	1.0915	2.2221	3.2691		1.8711	3.1176	2.5190
H5	1.0915	2.2221	3.2691	1.8711		2.5190	3.1176
H6	2.1546	1.0975	2.3891	3.1176	2.5190		1.8031
H7	2.1546	1.0975	2.3891	2.5190	3.1176	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.961	C1	C2	H6	114.045
C1	C2	H7	114.045	C2	C1	H4	120.423
C2	C1	H5	120.423	Cl3	C2	H6	103.645
Cl3	C2	H7	103.645	H4	C1	H5	117.993

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.245
2	C	-0.209
3	Cl	-0.183
4	H	0.150
5	H	0.150
6	H	0.168
7	H	0.168

	x	y	z	Total
	-1.048	1.896	0.000	2.167
CHELPG
AIM
ESP

	x	y	z
x	6.021	-1.275	0.000
y	-1.275	5.401	0.000
z	0.000	0.000	4.292

<r²>	74.686
(<r²>)^1/2	8.642

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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