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	hartrees
Energy at 0K	-538.773953
Energy at 298.15K	-538.777463
HF Energy	-538.773953
Nuclear repulsion energy	92.289818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3060	4.83
2	A'	3063	3019	12.58
3	A'	1480	1459	0.72
4	A'	1440	1419	5.00
5	A'	1190	1173	8.97
6	A'	1103	1087	9.46
7	A'	705	695	71.14
8	A'	403	398	44.09
9	A'	285	281	21.03
10	A"	3211	3164	7.25
11	A"	3132	3087	3.08
12	A"	1229	1211	0.05
13	A"	1020	1005	0.86
14	A"	780	769	1.59
15	A"	272	268	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.878	0.000
C2	0.000	0.925	0.000
Cl3	0.692	-0.885	0.000
H4	-1.991	0.765	0.931
H5	-1.991	0.765	-0.931
H6	0.444	1.346	-0.902
H7	0.444	1.346	0.902

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4457	2.7704	1.0856	1.0856	2.1444	2.1444
C2	1.4457		1.9380	2.2039	2.2039	1.0893	1.0893
Cl3	2.7704	1.9380		3.2847	3.2847	2.4191	2.4191
H4	1.0856	2.2039	3.2847		1.8630	3.1023	2.5031
H5	1.0856	2.2039	3.2847	1.8630		2.5031	3.1023
H6	2.1444	1.0893	2.4191	3.1023	2.5031		1.8031
H7	2.1444	1.0893	2.4191	2.5031	3.1023	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.051	C1	C2	H6	114.811
C1	C2	H7	114.811	C2	C1	H4	120.402
C2	C1	H5	120.402	Cl3	C2	H6	102.440
Cl3	C2	H7	102.440	H4	C1	H5	118.198

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

using model chemistry: B97D3/TZVP

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	-0.244
2	C	-0.163
3	Cl	-0.186
4	H	0.142
5	H	0.142
6	H	0.155
7	H	0.155

	x	y	z	Total
	-1.122	2.088	0.000	2.370
CHELPG
AIM
ESP

	x	y	z
x	6.347	-1.624	0.000
y	-1.624	6.104	0.000
z	0.000	0.000	4.202

<r²>	76.191
(<r²>)^1/2	8.729

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

using model chemistry: B97D3/TZVP

States and conformations

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