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	hartrees
Energy at 0K	-538.407426
Energy at 298.15K	-538.410900
HF Energy	-538.407426
Nuclear repulsion energy	89.866438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3075	2.29
2	A'	3091	3049	5.85
3	A'	1503	1482	0.27
4	A'	1461	1441	8.88
5	A'	1180	1164	3.90
6	A'	1126	1110	2.06
7	A'	763	752	66.70
8	A'	322	318	35.81
9	A'	269	265	15.76
10	A"	3231	3186	7.42
11	A"	3175	3131	0.90
12	A"	1234	1217	0.04
13	A"	996	982	0.29
14	A"	794	783	4.33
15	A"	318	314	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.436	0.944	0.000
C2	0.000	0.994	0.000
Cl3	0.685	-0.944	0.000
H4	-1.993	0.850	0.936
H5	-1.993	0.850	-0.936
H6	0.480	1.361	-0.914
H7	0.480	1.361	0.914

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4370	2.8400	1.0927	1.0927	2.1630	2.1630
C2	1.4370		2.0556	2.2061	2.2061	1.0954	1.0954
Cl3	2.8400	2.0556		3.3562	3.3562	2.4878	2.4878
H4	1.0927	2.2061	3.3562		1.8713	3.1295	2.5245
H5	1.0927	2.2061	3.3562	1.8713		2.5245	3.1295
H6	2.1630	1.0954	2.4878	3.1295	2.5245		1.8281
H7	2.1630	1.0954	2.4878	2.5245	3.1295	1.8281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	107.487	C1	C2	H6	116.686
C1	C2	H7	116.686	C2	C1	H4	120.795
C2	C1	H5	120.795	Cl3	C2	H6	99.768
Cl3	C2	H7	99.768	H4	C1	H5	117.798

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

using model chemistry: PBEPBE/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	-0.204
2	C	-0.432
3	Cl	-0.149
4	H	0.174
5	H	0.174
6	H	0.218
7	H	0.218

	x	y	z	Total
	-1.460	2.676	0.000	3.049
CHELPG
AIM
ESP

	x	y	z
x	5.730	-1.920	0.000
y	-1.920	5.492	0.000
z	0.000	0.000	3.400

<r²>	79.563
(<r²>)^1/2	8.920

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

using model chemistry: PBEPBE/6-31G

States and conformations

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