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	hartrees
Energy at 0K	-538.755468
Energy at 298.15K	-538.759039
HF Energy	-538.755468
Nuclear repulsion energy	92.977527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3046	4.14
2	A'	3124	2993	13.23
3	A'	1528	1463	0.39
4	A'	1487	1425	2.96
5	A'	1259	1206	17.71
6	A'	1107	1061	9.73
7	A'	676	647	77.38
8	A'	506	485	45.19
9	A'	300	287	15.29
10	A"	3283	3145	7.33
11	A"	3188	3054	3.76
12	A"	1269	1216	0.10
13	A"	1069	1024	0.90
14	A"	791	758	2.03
15	A"	249	238	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.859	0.000
C2	0.000	0.892	0.000
Cl3	0.701	-0.863	0.000
H4	-2.007	0.741	0.930
H5	-2.007	0.741	-0.930
H6	0.429	1.341	-0.895
H7	0.429	1.341	0.895

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4607	2.7636	1.0849	1.0849	2.1457	2.1457
C2	1.4607		1.8898	2.2169	2.2169	1.0899	1.0899
Cl3	2.7636	1.8898		3.2817	3.2817	2.3949	2.3949
H4	1.0849	2.2169	3.2817		1.8593	3.1024	2.5091
H5	1.0849	2.2169	3.2817	1.8593		2.5091	3.1024
H6	2.1457	1.0899	2.3949	3.1024	2.5091		1.7907
H7	2.1457	1.0899	2.3949	2.5091	3.1024	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.491	C1	C2	H6	113.756
C1	C2	H7	113.756	C2	C1	H4	120.405
C2	C1	H5	120.405	Cl3	C2	H6	103.709
Cl3	C2	H7	103.709	H4	C1	H5	117.944

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

using model chemistry: B3LYPultrafine/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	-0.256
2	C	-0.367
3	Cl	-0.128
4	H	0.171
5	H	0.171
6	H	0.204
7	H	0.204

	x	y	z	Total
	-1.143	2.073	0.000	2.367
CHELPG
AIM
ESP

	x	y	z
x	5.271	-1.294	0.000
y	-1.294	4.898	0.000
z	0.000	0.000	3.695

<r²>	75.288
(<r²>)^1/2	8.677

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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