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	hartrees
Energy at 0K	-538.729310
Energy at 298.15K	-538.732848
HF Energy	-538.729310
Nuclear repulsion energy	90.303408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3048	4.15
2	A'	3157	3035	15.62
3	A'	1517	1459	0.76
4	A'	1477	1419	13.52
5	A'	1219	1172	4.51
6	A'	1129	1085	6.84
7	A'	776	746	98.07
8	A'	367	353	32.25
9	A'	278	268	17.70
10	A"	3298	3170	15.85
11	A"	3246	3120	3.14
12	A"	1252	1204	0.00
13	A"	1030	990	0.37
14	A"	806	775	6.58
15	A"	308	296	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.927	0.000
C2	0.000	0.972	0.000
Cl3	0.694	-0.927	0.000
H4	-2.003	0.830	0.932
H5	-2.003	0.830	-0.932
H6	0.461	1.358	-0.908
H7	0.461	1.358	0.908

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4531	2.8364	1.0871	1.0871	2.1608	2.1608
C2	1.4531		2.0221	2.2139	2.2139	1.0886	1.0886
Cl3	2.8364	2.0221		3.3512	3.3512	2.4698	2.4698
H4	1.0871	2.2139	3.3512		1.8647	3.1199	2.5196
H5	1.0871	2.2139	3.3512	1.8647		2.5196	3.1199
H6	2.1608	1.0886	2.4698	3.1199	2.5196		1.8156
H7	2.1608	1.0886	2.4698	2.5196	3.1199	1.8156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.294	C1	C2	H6	115.717
C1	C2	H7	115.717	C2	C1	H4	120.596
C2	C1	H5	120.596	Cl3	C2	H6	100.814
Cl3	C2	H7	100.814	H4	C1	H5	118.106

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

using model chemistry: B3LYP/SDD

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	-0.323
2	C	-0.480
3	Cl	-0.145
4	H	0.220
5	H	0.220
6	H	0.254
7	H	0.254

	x	y	z	Total
	-1.313	2.422	0.000	2.755
CHELPG
AIM
ESP

	x	y	z
x	5.266	-1.761	0.000
y	-1.761	5.401	0.000
z	0.000	0.000	3.103

<r²>	78.950
(<r²>)^1/2	8.885

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

using model chemistry: B3LYP/SDD

States and conformations

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