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	hartrees
Energy at 0K	-538.774726
Energy at 298.15K	-538.778294
HF Energy	-538.774726
Nuclear repulsion energy	93.515462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3046	4.67
2	A'	3106	2997	12.02
3	A'	1506	1454	0.27
4	A'	1470	1419	1.80
5	A'	1232	1189	14.80
6	A'	1095	1057	8.37
7	A'	662	638	74.46
8	A'	540	521	33.75
9	A'	294	283	13.22
10	A"	3266	3152	6.52
11	A"	3173	3062	2.70
12	A"	1254	1210	0.22
13	A"	1051	1014	0.71
14	A"	772	745	1.32
15	A"	238	229	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.834	0.000
C2	0.000	0.886	0.000
Cl3	0.702	-0.847	0.000
H4	-2.005	0.704	0.930
H5	-2.005	0.704	-0.930
H6	0.425	1.337	-0.895
H7	0.425	1.337	0.895

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4640	2.7414	1.0843	1.0843	2.1489	2.1489
C2	1.4640		1.8699	2.2177	2.2177	1.0887	1.0887
Cl3	2.7414	1.8699		3.2556	3.2556	2.3765	2.3765
H4	1.0843	2.2177	3.2556		1.8602	3.1042	2.5109
H5	1.0843	2.2177	3.2556	1.8602		2.5109	3.1042
H6	2.1489	1.0887	2.3765	3.1042	2.5109		1.7910
H7	2.1489	1.0887	2.3765	2.5109	3.1042	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.029	C1	C2	H6	113.855
C1	C2	H7	113.855	C2	C1	H4	120.244
C2	C1	H5	120.244	Cl3	C2	H6	103.721
Cl3	C2	H7	103.721	H4	C1	H5	118.140

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

using model chemistry: TPSSh/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	-0.274
2	C	-0.225
3	Cl	-0.193
4	H	0.164
5	H	0.164
6	H	0.182
7	H	0.182

	x	y	z	Total
	-1.084	1.958	0.000	2.238
CHELPG
AIM
ESP

	x	y	z
x	5.755	-1.169	0.000
y	-1.169	5.283	0.000
z	0.000	0.000	4.223

<r²>	74.311
(<r²>)^1/2	8.620

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

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

States and conformations

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