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	hartrees
Energy at 0K	-538.435076
Energy at 298.15K	-538.438585
HF Energy	-538.435076
Nuclear repulsion energy	92.820269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3070	3.86
2	A'	3050	3006	11.78
3	A'	1479	1458	0.47
4	A'	1439	1418	4.03
5	A'	1212	1195	11.82
6	A'	1103	1088	8.57
7	A'	668	659	74.00
8	A'	497	490	40.66
9	A'	289	285	15.57
10	A"	3218	3172	6.34
11	A"	3115	3071	3.23
12	A"	1228	1210	0.09
13	A"	1035	1020	0.88
14	A"	769	758	2.85
15	A"	239	235	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.856	0.000
C2	0.000	0.894	0.000
Cl3	0.701	-0.863	0.000
H4	-2.011	0.735	0.936
H5	-2.011	0.735	-0.936
H6	0.433	1.348	-0.902
H7	0.433	1.348	0.902

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4608	2.7612	1.0930	1.0930	2.1540	2.1540
C2	1.4608		1.8914	2.2242	2.2242	1.0989	1.0989
Cl3	2.7612	1.8914		3.2839	3.2839	2.4028	2.4028
H4	1.0930	2.2242	3.2839		1.8723	3.1191	2.5198
H5	1.0930	2.2242	3.2839	1.8723		2.5198	3.1191
H6	2.1540	1.0989	2.4028	3.1191	2.5198		1.8047
H7	2.1540	1.0989	2.4028	2.5198	3.1191	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.255	C1	C2	H6	113.850
C1	C2	H7	113.850	C2	C1	H4	120.450
C2	C1	H5	120.450	Cl3	C2	H6	103.759
Cl3	C2	H7	103.759	H4	C1	H5	117.859

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

using model chemistry: PBEPBE/6-31G*

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	-0.265
2	C	-0.421
3	Cl	-0.107
4	H	0.180
5	H	0.180
6	H	0.217
7	H	0.217

	x	y	z	Total
	-1.119	1.998	0.000	2.290
CHELPG
AIM
ESP

	x	y	z
x	5.548	-1.364	0.000
y	-1.364	4.978	0.000
z	0.000	0.000	3.768

<r²>	75.339
(<r²>)^1/2	8.680

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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