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	hartrees
Energy at 0K	-538.581497
Energy at 298.15K	-538.585078
HF Energy	-538.581497
Nuclear repulsion energy	94.296915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3048	3.02
2	A'	3112	2993	9.84
3	A'	1495	1438	0.73
4	A'	1459	1403	5.11
5	A'	1243	1195	10.80
6	A'	1109	1067	8.89
7	A'	678	652	82.71
8	A'	571	549	19.10
9	A'	301	290	13.07
10	A"	3277	3152	3.01
11	A"	3175	3053	1.07
12	A"	1255	1207	0.41
13	A"	1059	1019	0.62
14	A"	781	751	1.36
15	A"	207	199	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.818	0.000
C2	0.000	0.871	0.000
Cl3	0.700	-0.835	0.000
H4	-1.998	0.701	0.928
H5	-1.998	0.701	-0.928
H6	0.416	1.333	-0.891
H7	0.416	1.333	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4569	2.7168	1.0810	1.0810	2.1361	2.1361
C2	1.4569		1.8443	2.2094	2.2094	1.0864	1.0864
Cl3	2.7168	1.8443		3.2404	3.2404	2.3612	2.3612
H4	1.0810	2.2094	3.2404		1.8561	3.0878	2.4952
H5	1.0810	2.2094	3.2404	1.8561		2.4952	3.0878
H6	2.1361	1.0864	2.3612	3.0878	2.4952		1.7824
H7	2.1361	1.0864	2.3612	2.4952	3.0878	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.219	C1	C2	H6	113.452
C1	C2	H7	113.452	C2	C1	H4	120.324
C2	C1	H5	120.324	Cl3	C2	H6	104.353
Cl3	C2	H7	104.353	H4	C1	H5	118.300

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

using model chemistry: HSEh1PBE/aug-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	-0.752
2	C	-0.082
3	Cl	-0.263
4	H	0.339
5	H	0.339
6	H	0.209
7	H	0.209

	x	y	z	Total
	-0.957	1.801	0.000	2.039
CHELPG
AIM
ESP

	x	y	z
x	6.978	-1.188	0.000
y	-1.188	6.739	0.000
z	0.000	0.000	5.305

<r²>	73.741
(<r²>)^1/2	8.587

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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