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	hartrees
Energy at 0K	-538.518912
Energy at 298.15K	-538.522505
HF Energy	-538.388601
Nuclear repulsion energy	93.460444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3047	3.32
2	A'	3126	2993	14.02
3	A'	1496	1432	0.34
4	A'	1455	1394	2.87
5	A'	1242	1189	15.85
6	A'	1109	1062	8.22
7	A'	660	632	80.60
8	A'	565	541	20.35
9	A'	303	290	12.35
10	A"	3299	3160	3.88
11	A"	3196	3061	3.33
12	A"	1255	1202	0.15
13	A"	1056	1011	0.79
14	A"	783	750	1.50
15	A"	228	218	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.831	0.000
C2	0.000	0.880	0.000
Cl3	0.705	-0.843	0.000
H4	-2.010	0.692	0.936
H5	-2.010	0.692	-0.936
H6	0.420	1.346	-0.899
H7	0.420	1.346	0.899

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4687	2.7434	1.0910	1.0910	2.1533	2.1533
C2	1.4687		1.8618	2.2256	2.2256	1.0962	1.0962
Cl3	2.7434	1.8618		3.2572	3.2572	2.3836	2.3836
H4	1.0910	2.2256	3.2572		1.8729	3.1147	2.5167
H5	1.0910	2.2256	3.2572	1.8729		2.5167	3.1147
H6	2.1533	1.0962	2.3836	3.1147	2.5167		1.7983
H7	2.1533	1.0962	2.3836	2.5167	3.1147	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.357	C1	C2	H6	113.378
C1	C2	H7	113.378	C2	C1	H4	120.072
C2	C1	H5	120.072	Cl3	C2	H6	104.378
Cl3	C2	H7	104.378	H4	C1	H5	118.250

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.043
2	C	-0.069
3	Cl	-0.165
4	H	0.057
5	H	0.057
6	H	0.081
7	H	0.081

	x	y	z	Total
	-0.956	1.785	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	5.224	-1.140	0.000
y	-1.140	4.968	0.000
z	0.000	0.000	3.758

<r²>	74.617
(<r²>)^1/2	8.638

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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