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	hartrees
Energy at 0K	-538.728095
Energy at 298.15K	-538.731598
HF Energy	-538.728095
Nuclear repulsion energy	92.777609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3112	3.99
2	A'	3055	3055	12.15
3	A'	1470	1470	0.13
4	A'	1432	1432	2.43
5	A'	1190	1190	10.26
6	A'	1097	1097	9.27
7	A'	671	671	58.21
8	A'	451	451	45.26
9	A'	290	290	16.24
10	A"	3221	3221	6.66
11	A"	3125	3125	3.30
12	A"	1222	1222	0.18
13	A"	1022	1022	0.62
14	A"	768	768	1.42
15	A"	251	251	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	0.856	0.000
C2	0.000	0.907	0.000
Cl3	0.697	-0.868	0.000
H4	-2.001	0.740	0.933
H5	-2.001	0.740	-0.933
H6	0.438	1.344	-0.900
H7	0.438	1.344	0.900

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4549	2.7566	1.0872	1.0872	2.1515	2.1515
C2	1.4549		1.9068	2.2137	2.2137	1.0924	1.0924
Cl3	2.7566	1.9068		3.2759	3.2759	2.4018	2.4018
H4	1.0872	2.2137	3.2759		1.8651	3.1100	2.5127
H5	1.0872	2.2137	3.2759	1.8651		2.5127	3.1100
H6	2.1515	1.0924	2.4018	3.1100	2.5127		1.8008
H7	2.1515	1.0924	2.4018	2.5127	3.1100	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.434	C1	C2	H6	114.511
C1	C2	H7	114.511	C2	C1	H4	120.413
C2	C1	H5	120.413	Cl3	C2	H6	103.029
Cl3	C2	H7	103.029	H4	C1	H5	118.133

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.246
2	C	-0.174
3	Cl	-0.207
4	H	0.150
5	H	0.150
6	H	0.163
7	H	0.163

	x	y	z	Total
	-1.123	2.029	0.000	2.319
CHELPG
AIM
ESP

	x	y	z
x	6.058	-1.350	0.000
y	-1.350	5.496	0.000
z	0.000	0.000	4.263

<r²>	75.176
(<r²>)^1/2	8.670

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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