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	hartrees
Energy at 0K	-538.742125
Energy at 298.15K	-538.745725
HF Energy	-538.742125
Nuclear repulsion energy	93.945773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3043	4.34
2	A'	3144	2981	13.80
3	A'	1529	1450	0.87
4	A'	1489	1412	3.93
5	A'	1285	1219	18.14
6	A'	1118	1060	9.19
7	A'	673	638	102.73
8	A'	578	548	17.04
9	A'	307	291	13.44
10	A"	3318	3147	5.69
11	A"	3210	3044	3.26
12	A"	1279	1213	0.08
13	A"	1086	1030	1.03
14	A"	792	751	2.63
15	A"	223	211	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.830	0.000
C2	0.000	0.868	0.000
Cl3	0.704	-0.840	0.000
H4	-2.007	0.706	0.929
H5	-2.007	0.706	-0.929
H6	0.415	1.337	-0.892
H7	0.415	1.337	0.892

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4639	2.7361	1.0833	1.0833	2.1401	2.1401
C2	1.4639		1.8474	2.2171	2.2171	1.0895	1.0895
Cl3	2.7361	1.8474		3.2554	3.2554	2.3700	2.3700
H4	1.0833	2.2171	3.2554		1.8579	3.0947	2.5028
H5	1.0833	2.2171	3.2554	1.8579		2.5028	3.0947
H6	2.1401	1.0895	2.3700	3.0947	2.5028		1.7831
H7	2.1401	1.0895	2.3700	2.5028	3.0947	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.909	C1	C2	H6	113.078
C1	C2	H7	113.078	C2	C1	H4	120.278
C2	C1	H5	120.278	Cl3	C2	H6	104.639
Cl3	C2	H7	104.639	H4	C1	H5	118.082

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

using model chemistry: mPW1PW91/6-31G*

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	-0.303
2	C	-0.451
3	Cl	-0.098
4	H	0.195
5	H	0.195
6	H	0.232
7	H	0.232

	x	y	z	Total
	-1.086	1.952	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	5.060	-1.127	0.000
y	-1.127	4.699	0.000
z	0.000	0.000	3.671

<r²>	73.972
(<r²>)^1/2	8.601

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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