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	hartrees
Energy at 0K	-538.459398
Energy at 298.15K	-538.462892
HF Energy	-538.459398
Nuclear repulsion energy	92.804807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3068	2.83
2	A'	3029	3012	10.95
3	A'	1430	1422	0.51
4	A'	1386	1378	3.89
5	A'	1161	1154	7.90
6	A'	1101	1094	8.06
7	A'	656	652	59.77
8	A'	499	496	37.04
9	A'	287	285	14.39
10	A"	3201	3182	3.61
11	A"	3101	3083	2.23
12	A"	1195	1188	0.20
13	A"	999	993	0.59
14	A"	756	752	2.28
15	A"	232	231	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.847	0.000
C2	0.000	0.897	0.000
Cl3	0.701	-0.859	0.000
H4	-2.012	0.723	0.943
H5	-2.012	0.723	-0.943
H6	0.436	1.350	-0.908
H7	0.436	1.350	0.908

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4609	2.7531	1.0999	1.0999	2.1621	2.1621
C2	1.4609		1.8906	2.2288	2.2288	1.1049	1.1049
Cl3	2.7531	1.8906		3.2789	3.2789	2.4030	2.4030
H4	1.0999	2.2288	3.2789		1.8866	3.1330	2.5275
H5	1.0999	2.2288	3.2789	1.8866		2.5275	3.1330
H6	2.1621	1.1049	2.4030	3.1330	2.5275		1.8168
H7	2.1621	1.1049	2.4030	2.5275	3.1330	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.800	C1	C2	H6	114.125
C1	C2	H7	114.125	C2	C1	H4	120.349
C2	C1	H5	120.349	Cl3	C2	H6	103.554
Cl3	C2	H7	103.554	H4	C1	H5	118.111

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

using model chemistry: PBEPBEultrafine/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	-0.032
2	C	-0.104
3	Cl	-0.157
4	H	0.058
5	H	0.058
6	H	0.089
7	H	0.089

	x	y	z	Total
	-0.972	1.804	0.000	2.049
CHELPG
AIM
ESP

	x	y	z
x	5.768	-1.354	0.000
y	-1.354	5.208	0.000
z	0.000	0.000	3.880

<r²>	75.245
(<r²>)^1/2	8.674

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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