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	hartrees
Energy at 0K	-538.821041
Energy at 298.15K	-538.824607
HF Energy	-538.821041
Nuclear repulsion energy	93.535137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3034	3.57
2	A'	3099	2984	11.10
3	A'	1505	1448	0.69
4	A'	1469	1414	4.25
5	A'	1236	1190	10.76
6	A'	1097	1056	9.18
7	A'	686	661	72.93
8	A'	506	487	36.75
9	A'	298	287	14.52
10	A"	3258	3136	4.37
11	A"	3161	3042	2.15
12	A"	1257	1210	0.24
13	A"	1054	1015	0.83
14	A"	790	760	1.37
15	A"	234	225	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	0.822	0.000
C2	0.000	0.867	0.000
Cl3	0.706	-0.837	0.000
H4	-2.006	0.703	0.929
H5	-2.006	0.703	-0.929
H6	0.405	1.340	-0.889
H7	0.405	1.340	0.889

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4672	2.7331	1.0805	1.0805	2.1359	2.1359
C2	1.4672		1.8444	2.2168	2.2168	1.0857	1.0857
Cl3	2.7331	1.8444		3.2543	3.2543	2.3709	2.3709
H4	1.0805	2.2168	3.2543		1.8570	3.0861	2.4941
H5	1.0805	2.2168	3.2543	1.8570		2.4941	3.0861
H6	2.1359	1.0857	2.3709	3.0861	2.4941		1.7790
H7	2.1359	1.0857	2.3709	2.4941	3.0861	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.725	C1	C2	H6	112.718
C1	C2	H7	112.718	C2	C1	H4	120.181
C2	C1	H5	120.181	Cl3	C2	H6	105.058
Cl3	C2	H7	105.058	H4	C1	H5	118.484

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.216
2	C	-0.090
3	Cl	-0.194
4	H	0.120
5	H	0.120
6	H	0.130
7	H	0.130

	x	y	z	Total
	-0.976	1.846	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	6.355	-1.334	0.000
y	-1.334	6.141	0.000
z	0.000	0.000	4.559

<r²>	74.767
(<r²>)^1/2	8.647

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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