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	hartrees
Energy at 0K	-538.707851
Energy at 298.15K	-538.711299
HF Energy	-538.707851
Nuclear repulsion energy	91.446991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3073	3.26
2	A'	3029	3034	10.25
3	A'	1443	1445	0.20
4	A'	1398	1400	2.83
5	A'	1143	1145	4.75
6	A'	1089	1091	8.87
7	A'	679	680	48.99
8	A'	394	394	44.18
9	A'	276	277	17.30
10	A"	3179	3184	6.18
11	A"	3100	3105	2.54
12	A"	1200	1202	0.22
13	A"	986	988	0.46
14	A"	765	766	1.66
15	A"	269	269	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.889	0.000
C2	0.000	0.933	0.000
Cl3	0.697	-0.894	0.000
H4	-2.009	0.776	0.943
H5	-2.009	0.776	-0.943
H6	0.454	1.354	-0.913
H7	0.454	1.354	0.913

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4563	2.7947	1.0993	1.0993	2.1673	2.1673
C2	1.4563		1.9555	2.2252	2.2252	1.1028	1.1028
Cl3	2.7947	1.9555		3.3164	3.3164	2.4379	2.4379
H4	1.0993	2.2252	3.3164		1.8860	3.1380	2.5307
H5	1.0993	2.2252	3.3164	1.8860		2.5307	3.1380
H6	2.1673	1.1028	2.4379	3.1380	2.5307		1.8254
H7	2.1673	1.1028	2.4379	2.5307	3.1380	1.8254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.115	C1	C2	H6	115.053
C1	C2	H7	115.053	C2	C1	H4	120.433
C2	C1	H5	120.433	Cl3	C2	H6	102.087
Cl3	C2	H7	102.087	H4	C1	H5	118.135

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

using model chemistry: BLYP/cc-pVDZ

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	0.017
2	C	-0.027
3	Cl	-0.185
4	H	0.034
5	H	0.034
6	H	0.063
7	H	0.063

	x	y	z	Total
	-1.070	1.987	0.000	2.257
CHELPG
AIM
ESP

	x	y	z
x	5.977	-1.566	0.000
y	-1.566	5.473	0.000
z	0.000	0.000	3.896

<r²>	77.165
(<r²>)^1/2	8.784

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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