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	hartrees
Energy at 0K	-535.808255
Energy at 298.15K	-535.811739
HF Energy	-535.808255
Nuclear repulsion energy	89.819652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3075	1.13
2	A'	3088	3060	3.01
3	A'	1505	1491	0.70
4	A'	1467	1453	10.28
5	A'	1170	1159	4.39
6	A'	1094	1084	0.65
7	A'	751	745	63.79
8	A'	313	310	35.30
9	A'	265	263	8.66
10	A"	3212	3183	3.05
11	A"	3166	3137	0.04
12	A"	1239	1228	0.06
13	A"	984	975	0.06
14	A"	797	789	5.10
15	A"	344	341	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	0.921	0.000
C2	0.000	1.025	0.000
Cl3	0.679	-0.943	0.000
H4	-1.973	0.800	0.938
H5	-1.973	0.800	-0.938
H6	0.478	1.380	-0.919
H7	0.478	1.380	0.919

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4297	2.8121	1.0922	1.0922	2.1631	2.1631
C2	1.4297		2.0826	2.1960	2.1960	1.0950	1.0950
Cl3	2.8121	2.0826		3.3097	3.3097	2.5067	2.5067
H4	1.0922	2.1960	3.3097		1.8752	3.1288	2.5183
H5	1.0922	2.1960	3.3097	1.8752		2.5183	3.1288
H6	2.1631	1.0950	2.5067	3.1288	2.5183		1.8385
H7	2.1631	1.0950	2.5067	2.5183	3.1288	1.8385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	104.857	C1	C2	H6	117.302
C1	C2	H7	117.302	C2	C1	H4	120.505
C2	C1	H5	120.505	Cl3	C2	H6	99.434
Cl3	C2	H7	99.434	H4	C1	H5	118.280

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.314
2	C	-0.535
3	Cl	-0.157
4	H	0.231
5	H	0.231
6	H	0.272
7	H	0.272

	x	y	z	Total
	-1.475	2.651	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	5.552	-1.900	0.000
y	-1.900	5.335	0.000
z	0.000	0.000	3.172

<r²>	79.218
(<r²>)^1/2	8.900

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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