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	hartrees
Energy at 0K	-28.549463
Energy at 298.15K	-28.553009
HF Energy	-28.549463
Nuclear repulsion energy	36.514250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3029	4.74
2	A'	3096	3017	17.72
3	A'	1509	1471	1.01
4	A'	1467	1429	7.46
5	A'	1216	1185	7.82
6	A'	1105	1077	8.38
7	A'	740	721	83.05
8	A'	389	380	42.88
9	A'	279	272	16.79
10	A"	3237	3154	18.56
11	A"	3187	3106	2.86
12	A"	1246	1215	0.01
13	A"	1032	1005	0.88
14	A"	792	772	2.57
15	A"	288	281	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.924	0.000
C2	0.000	0.965	0.000
Cl3	0.700	-0.924	0.000
H4	-2.013	0.825	0.934
H5	-2.013	0.825	-0.934
H6	0.456	1.360	-0.907
H7	0.456	1.360	0.907

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4644	2.8457	1.0882	1.0882	2.1678	2.1678
C2	1.4644		2.0146	2.2235	2.2235	1.0892	1.0892
Cl3	2.8457	2.0146		3.3598	3.3598	2.4693	2.4693
H4	1.0882	2.2235	3.3598		1.8687	3.1262	2.5266
H5	1.0882	2.2235	3.3598	1.8687		2.5266	3.1262
H6	2.1678	1.0892	2.4693	3.1262	2.5266		1.8138
H7	2.1678	1.0892	2.4693	2.5266	3.1262	1.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.729	C1	C2	H6	115.395
C1	C2	H7	115.395	C2	C1	H4	120.447
C2	C1	H5	120.447	Cl3	C2	H6	101.200
Cl3	C2	H7	101.200	H4	C1	H5	118.318

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

using model chemistry: B3LYP/CEP-121G

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	-0.160
2	C	-0.445
3	Cl	-0.110
4	H	0.153
5	H	0.153
6	H	0.205
7	H	0.205

	x	y	z	Total
	-1.352	2.547	0.000	2.883
CHELPG
AIM
ESP

	x	y	z
x	5.848	-1.790	0.000
y	-1.790	5.997	0.000
z	0.000	0.000	3.679

<r²>	57.776
(<r²>)^1/2	7.601

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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