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	hartrees
Energy at 0K	-538.776330
Energy at 298.15K	-538.779993
HF Energy	-538.776330
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3035	4.01
2	A'	3127	2989	11.98
3	A'	1517	1450	0.94
4	A'	1475	1410	4.89
5	A'	1269	1213	12.63
6	A'	1103	1055	8.95
7	A'	680	650	87.97
8	A'	588	562	17.88
9	A'	308	294	11.90
10	A"	3287	3142	4.35
11	A"	3191	3050	2.22
12	A"	1271	1215	0.23
13	A"	1079	1031	0.74
14	A"	804	768	1.43
15	A"	241	231	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.819	0.000
C2	0.000	0.874	0.000
Cl3	0.701	-0.837	0.000
H4	-1.996	0.699	0.929
H5	-1.996	0.699	-0.929
H6	0.415	1.335	-0.891
H7	0.415	1.335	0.891

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4593	2.7211	1.0799	1.0799	2.1370	2.1370
C2	1.4593		1.8491	2.2087	2.2087	1.0850	1.0850
Cl3	2.7211	1.8491		3.2397	3.2397	2.3647	2.3647
H4	1.0799	2.2087	3.2397		1.8573	3.0864	2.4935
H5	1.0799	2.2087	3.2397	1.8573		2.4935	3.0864
H6	2.1370	1.0850	2.3647	3.0864	2.4935		1.7813
H7	2.1370	1.0850	2.3647	2.4935	3.0864	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.105	C1	C2	H6	113.440
C1	C2	H7	113.440	C2	C1	H4	120.136
C2	C1	H5	120.136	Cl3	C2	H6	104.362
Cl3	C2	H7	104.362	H4	C1	H5	118.610

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

using model chemistry: wB97X-D/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	-0.245
2	C	-0.072
3	Cl	-0.185
4	H	0.132
5	H	0.132
6	H	0.119
7	H	0.119

	x	y	z	Total
	-0.983	1.848	0.000	2.093
CHELPG
AIM
ESP

	x	y	z
x	5.976	-1.187	0.000
y	-1.187	5.760	0.000
z	0.000	0.000	4.356

<r²>	73.711
(<r²>)^1/2	8.586

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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