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	hartrees
Energy at 0K	-538.555119
Energy at 298.15K	-538.558702
HF Energy	-538.555119
Nuclear repulsion energy	94.364820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3044	3.61
2	A'	3110	2989	11.65
3	A'	1494	1436	0.90
4	A'	1458	1401	5.09
5	A'	1245	1196	11.04
6	A'	1110	1067	8.32
7	A'	674	647	87.17
8	A'	581	558	14.01
9	A'	302	290	12.59
10	A"	3277	3149	3.75
11	A"	3173	3049	1.88
12	A"	1255	1206	0.25
13	A"	1060	1019	0.76
14	A"	780	750	1.71
15	A"	206	197	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.816	0.000
C2	0.000	0.868	0.000
Cl3	0.701	-0.833	0.000
H4	-1.999	0.695	0.928
H5	-1.999	0.695	-0.928
H6	0.414	1.333	-0.891
H7	0.414	1.333	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4580	2.7156	1.0815	1.0815	2.1363	2.1363
C2	1.4580		1.8400	2.2104	2.2104	1.0871	1.0871
Cl3	2.7156	1.8400		3.2378	3.2378	2.3596	2.3596
H4	1.0815	2.2104	3.2378		1.8569	3.0886	2.4960
H5	1.0815	2.2104	3.2378	1.8569		2.4960	3.0886
H6	2.1363	1.0871	2.3596	3.0886	2.4960		1.7823
H7	2.1363	1.0871	2.3596	2.4960	3.0886	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.318	C1	C2	H6	113.349
C1	C2	H7	113.349	C2	C1	H4	120.285
C2	C1	H5	120.285	Cl3	C2	H6	104.483
Cl3	C2	H7	104.483	H4	C1	H5	118.293

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.245
2	C	-0.109
3	Cl	-0.184
4	H	0.136
5	H	0.136
6	H	0.133
7	H	0.133

	x	y	z	Total
	-0.952	1.782	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	6.018	-1.177	0.000
y	-1.177	5.745	0.000
z	0.000	0.000	4.374

<r²>	73.515
(<r²>)^1/2	8.574

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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