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	hartrees
Energy at 0K	-537.534589
Energy at 298.15K	-537.538317
HF Energy	-537.534589
Nuclear repulsion energy	94.030768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	2996	5.94
2	A'	3263	2971	18.53
3	A'	1598	1455	0.49
4	A'	1559	1420	2.90
5	A'	1355	1234	27.16
6	A'	1137	1035	8.81
7	A'	691	629	115.17
8	A'	610	555	4.99
9	A'	331	302	13.00
10	A"	3405	3101	8.33
11	A"	3332	3034	2.72
12	A"	1348	1227	0.45
13	A"	1139	1037	0.71
14	A"	827	753	0.61
15	A"	230	210	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.479	0.815	0.000
C2	0.000	0.868	0.000
Cl3	0.711	-0.828	0.000
H4	-2.009	0.655	0.928
H5	-2.009	0.655	-0.928
H6	0.403	1.336	-0.890
H7	0.403	1.336	0.890

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4801	2.7379	1.0800	1.0800	2.1463	2.1463
C2	1.4801		1.8387	2.2229	2.2229	1.0834	1.0834
Cl3	2.7379	1.8387		3.2340	3.2340	2.3604	2.3604
H4	1.0800	2.2229	3.2340		1.8551	3.0958	2.5068
H5	1.0800	2.2229	3.2340	1.8551		2.5068	3.0958
H6	2.1463	1.0834	2.3604	3.0958	2.5068		1.7790
H7	2.1463	1.0834	2.3604	2.5068	3.0958	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.705	C1	C2	H6	112.792
C1	C2	H7	112.792	C2	C1	H4	119.700
C2	C1	H5	119.700	Cl3	C2	H6	104.788
Cl3	C2	H7	104.788	H4	C1	H5	118.369

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

using model chemistry: HF/aug-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	0.558
2	C	-0.149
3	Cl	-0.168
4	H	-0.160
5	H	-0.160
6	H	0.039
7	H	0.039

	x	y	z	Total
	-1.056	1.975	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	6.096	-0.967	0.000
y	-0.967	6.230	0.000
z	0.000	0.000	4.915

<r²>	74.270
(<r²>)^1/2	8.618

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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