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	hartrees
Energy at 0K	-538.396486
Energy at 298.15K	-538.400074
HF Energy	-538.326725
Nuclear repulsion energy	90.571209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3205	3.05
2	A'	3175	3175	8.11
3	A'	1561	1561	0.44
4	A'	1526	1526	6.39
5	A'	1241	1241	7.32
6	A'	1138	1138	9.87
7	A'	748	748	74.57
8	A'	386	386	47.91
9	A'	291	291	17.77
10	A"	3319	3319	7.66
11	A"	3257	3257	1.30
12	A"	1293	1293	0.03
13	A"	1056	1056	0.53
14	A"	819	819	3.08
15	A"	310	310	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.935	0.000
C2	0.000	0.963	0.000
Cl3	0.691	-0.928	0.000
H4	-1.997	0.842	0.928
H5	-1.997	0.842	-0.928
H6	0.463	1.350	-0.903
H7	0.463	1.350	0.903

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4473	2.8360	1.0832	1.0832	2.1530	2.1530
C2	1.4473		2.0127	2.2057	2.2057	1.0862	1.0862
Cl3	2.8360	2.0127		3.3500	3.3500	2.4608	2.4608
H4	1.0832	2.2057	3.3500		1.8569	3.1087	2.5120
H5	1.0832	2.2057	3.3500	1.8569		2.5120	3.1087
H6	2.1530	1.0862	2.4608	3.1087	2.5120		1.8060
H7	2.1530	1.0862	2.4608	2.5120	3.1087	1.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.003	C1	C2	H6	115.647
C1	C2	H7	115.647	C2	C1	H4	120.624
C2	C1	H5	120.624	Cl3	C2	H6	100.872
Cl3	C2	H7	100.872	H4	C1	H5	117.994

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

using model chemistry: B2PLYP/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	-0.199
2	C	-0.393
3	Cl	-0.147
4	H	0.164
5	H	0.164
6	H	0.206
7	H	0.206

	x	y	z	Total
	-1.413	2.671	0.000	3.022
CHELPG
AIM
ESP

	x	y	z
x	5.160	-1.724	0.000
y	-1.724	5.305	0.000
z	0.000	0.000	3.319

<r²>	79.005
(<r²>)^1/2	8.888

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

using model chemistry: B2PLYP/6-31G

States and conformations

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