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	hartrees
Energy at 0K	-538.786394
Energy at 298.15K	-538.789994
HF Energy	-538.786394
Nuclear repulsion energy	94.091164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3045	5.67
2	A'	3133	3003	16.22
3	A'	1513	1451	0.92
4	A'	1474	1413	5.89
5	A'	1273	1220	15.84
6	A'	1119	1072	8.77
7	A'	671	643	97.77
8	A'	553	531	31.75
9	A'	298	286	14.81
10	A"	3287	3151	8.57
11	A"	3199	3066	4.01
12	A"	1274	1222	0.01
13	A"	1082	1037	2.42
14	A"	789	757	2.83
15	A"	235	225	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.831	0.000
C2	0.000	0.876	0.000
Cl3	0.698	-0.842	0.000
H4	-1.996	0.707	0.926
H5	-1.996	0.707	-0.926
H6	0.420	1.333	-0.891
H7	0.420	1.333	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4537	2.7254	1.0810	1.0810	2.1335	2.1335
C2	1.4537		1.8546	2.2070	2.2070	1.0854	1.0854
Cl3	2.7254	1.8546		3.2433	3.2433	2.3668	2.3668
H4	1.0810	2.2070	3.2433		1.8529	3.0868	2.4956
H5	1.0810	2.2070	3.2433	1.8529		2.4956	3.0868
H6	2.1335	1.0854	2.3668	3.0868	2.4956		1.7813
H7	2.1335	1.0854	2.3668	2.4956	3.0868	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.348	C1	C2	H6	113.540
C1	C2	H7	113.540	C2	C1	H4	120.375
C2	C1	H5	120.375	Cl3	C2	H6	104.153
Cl3	C2	H7	104.153	H4	C1	H5	117.977

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

using model chemistry: B1B95/6-311G*

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	-0.370
2	C	-0.552
3	Cl	-0.114
4	H	0.239
5	H	0.239
6	H	0.279
7	H	0.279

	x	y	z	Total
	-1.103	1.982	0.000	2.268
CHELPG
AIM
ESP

	x	y	z
x	5.485	-1.377	0.000
y	-1.377	5.326	0.000
z	0.000	0.000	3.703

<r²>	74.059
(<r²>)^1/2	8.606

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

using model chemistry: B1B95/6-311G*

States and conformations

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