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	hartrees
Energy at 0K	-538.514377
Energy at 298.15K	-538.517951
HF Energy	-538.514377
Nuclear repulsion energy	93.936703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3053	2.73
2	A'	3117	2997	12.07
3	A'	1477	1420	0.73
4	A'	1433	1378	4.55
5	A'	1230	1182	13.58
6	A'	1119	1076	8.02
7	A'	663	637	88.27
8	A'	580	558	13.46
9	A'	303	292	12.65
10	A"	3294	3168	2.44
11	A"	3189	3067	2.03
12	A"	1241	1194	0.16
13	A"	1047	1006	0.76
14	A"	776	746	2.26
15	A"	210	202	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.822	0.000
C2	0.000	0.870	0.000
Cl3	0.703	-0.836	0.000
H4	-2.008	0.691	0.937
H5	-2.008	0.691	-0.937
H6	0.420	1.340	-0.898
H7	0.420	1.340	0.898

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4634	2.7277	1.0919	1.0919	2.1488	2.1488
C2	1.4634		1.8452	2.2228	2.2228	1.0972	1.0972
Cl3	2.7277	1.8452		3.2493	3.2493	2.3712	2.3712
H4	1.0919	2.2228	3.2493		1.8738	3.1114	2.5129
H5	1.0919	2.2228	3.2493	1.8738		2.5129	3.1114
H6	2.1488	1.0972	2.3712	3.1114	2.5129		1.7964
H7	2.1488	1.0972	2.3712	2.5129	3.1114	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.533	C1	C2	H6	113.334
C1	C2	H7	113.334	C2	C1	H4	120.193
C2	C1	H5	120.193	Cl3	C2	H6	104.508
Cl3	C2	H7	104.508	H4	C1	H5	118.199

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

using model chemistry: PBE1PBE/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	-0.064
2	C	-0.123
3	Cl	-0.157
4	H	0.072
5	H	0.072
6	H	0.101
7	H	0.101

	x	y	z	Total
	-0.959	1.787	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	5.281	-1.128	0.000
y	-1.128	4.938	0.000
z	0.000	0.000	3.766

<r²>	73.880
(<r²>)^1/2	8.595

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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