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	hartrees
Energy at 0K	-538.777964
Energy at 298.15K	-538.781621
HF Energy	-538.777964
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3037	3.57
2	A'	3127	2991	10.26
3	A'	1516	1450	0.80
4	A'	1475	1411	5.04
5	A'	1268	1213	12.44
6	A'	1102	1055	9.35
7	A'	681	651	86.25
8	A'	585	560	19.44
9	A'	307	294	12.32
10	A"	3286	3143	3.85
11	A"	3191	3052	1.35
12	A"	1271	1215	0.41
13	A"	1078	1032	0.62
14	A"	802	767	1.10
15	A"	239	228	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.819	0.000
C2	0.000	0.875	0.000
Cl3	0.701	-0.837	0.000
H4	-1.996	0.700	0.929
H5	-1.996	0.700	-0.929
H6	0.415	1.335	-0.891
H7	0.415	1.335	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4591	2.7206	1.0798	1.0798	2.1370	2.1370
C2	1.4591		1.8498	2.2085	2.2085	1.0849	1.0849
Cl3	2.7206	1.8498		3.2401	3.2401	2.3646	2.3646
H4	1.0798	2.2085	3.2401		1.8573	3.0864	2.4932
H5	1.0798	2.2085	3.2401	1.8573		2.4932	3.0864
H6	2.1370	1.0849	2.3646	3.0864	2.4932		1.7818
H7	2.1370	1.0849	2.3646	2.4932	3.0864	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.053	C1	C2	H6	113.471
C1	C2	H7	113.471	C2	C1	H4	120.145
C2	C1	H5	120.145	Cl3	C2	H6	104.321
Cl3	C2	H7	104.321	H4	C1	H5	118.633

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.758
2	C	-0.103
3	Cl	-0.273
4	H	0.328
5	H	0.328
6	H	0.239
7	H	0.239

	x	y	z	Total
	-0.973	1.844	0.000	2.085
CHELPG
AIM
ESP

	x	y	z
x	6.928	-1.154	0.000
y	-1.154	6.723	0.000
z	0.000	0.000	5.327

<r²>	73.823
(<r²>)^1/2	8.592

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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