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	hartrees
Energy at 0K	-538.481324
Energy at 298.15K	-538.484844
HF Energy	-538.481324
Nuclear repulsion energy	92.844601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3054	5.29
2	A'	3037	3006	14.40
3	A'	1465	1449	0.98
4	A'	1426	1411	6.75
5	A'	1212	1199	10.88
6	A'	1101	1089	8.68
7	A'	676	669	79.33
8	A'	479	474	43.69
9	A'	287	284	16.36
10	A"	3192	3159	8.65
11	A"	3103	3070	3.79
12	A"	1228	1215	0.00
13	A"	1037	1026	2.34
14	A"	771	763	3.24
15	A"	246	243	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	0.858	0.000
C2	0.000	0.899	0.000
Cl3	0.698	-0.866	0.000
H4	-2.006	0.743	0.935
H5	-2.006	0.743	-0.935
H6	0.436	1.344	-0.901
H7	0.436	1.344	0.901

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4552	2.7578	1.0912	1.0912	2.1500	2.1500
C2	1.4552		1.8979	2.2185	2.2185	1.0957	1.0957
Cl3	2.7578	1.8979		3.2826	3.2826	2.4013	2.4013
H4	1.0912	2.2185	3.2826		1.8692	3.1136	2.5149
H5	1.0912	2.2185	3.2826	1.8692		2.5149	3.1136
H6	2.1500	1.0957	2.4013	3.1136	2.5149		1.8027
H7	2.1500	1.0957	2.4013	2.5149	3.1136	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.963	C1	C2	H6	114.146
C1	C2	H7	114.146	C2	C1	H4	120.536
C2	C1	H5	120.536	Cl3	C2	H6	103.390
Cl3	C2	H7	103.390	H4	C1	H5	117.858

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.346
2	C	-0.554
3	Cl	-0.116
4	H	0.232
5	H	0.232
6	H	0.276
7	H	0.276

	x	y	z	Total
	-1.158	2.047	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	5.944	-1.600	0.000
y	-1.600	5.633	0.000
z	0.000	0.000	3.819

<r²>	75.737
(<r²>)^1/2	8.703

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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